Molecule SMILES: CC1NC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.79311, 1.4792, 1.06866
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1156.6433
Zero-point vibrational energy (Hartree): 0.172138
Internal energy at 0 K (Hartree): -403.158643
Internal energy at 298.15 K (Hartree): -403.150374
Enthalpy at 298.15 K (Hartree): -403.14943
Free energy at 298.15 K (Hartree): -403.191466
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1932.599708164
Atomization energy at 298.15 K (kcal/mol): -1945.1862836861
Atomization enthalpy at 298.15 K (kcal/mol): -1956.448187709
Atomization free energy at 298.15 K (kcal/mol): -1796.947950089