Molecule SMILES: CC1(C)CCC1C(N)=O
Rotational constants A, B, C (GHz): 2.31605, 1.32776, 1.15159
Dipole moment mu (Debye): 3.3279
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1216.3252
Zero-point vibrational energy (Hartree): 0.192937
Internal energy at 0 K (Hartree): -404.387286
Internal energy at 298.15 K (Hartree): -404.377052
Enthalpy at 298.15 K (Hartree): -404.376107
Free energy at 298.15 K (Hartree): -404.422429
Heat capacity at 298.15 K (cal/mol K): 38.225
Atomization energy at 0 K (kcal/mol): -2075.7326285371
Atomization energy at 298.15 K (kcal/mol): -2088.8632543621
Atomization enthalpy at 298.15 K (kcal/mol): -2101.310522886
Atomization free energy at 298.15 K (kcal/mol): -1928.1657295701