Molecule SMILES: CC1(CC1)C1NC1C=O
Rotational constants A, B, C (GHz): 2.58658, 1.21275, 0.98242
Dipole moment mu (Debye): 3.1635
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1269.9336
Zero-point vibrational energy (Hartree): 0.169555
Internal energy at 0 K (Hartree): -403.116471
Internal energy at 298.15 K (Hartree): -403.107237
Enthalpy at 298.15 K (Hartree): -403.106293
Free energy at 298.15 K (Hartree): -403.151355
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1906.136398616
Atomization energy at 298.15 K (kcal/mol): -1918.1174279531
Atomization enthalpy at 298.15 K (kcal/mol): -1929.379331976
Atomization free energy at 298.15 K (kcal/mol): -1771.7779365901