Molecule SMILES: CC1(NC11CCC1)C=O
Rotational constants A, B, C (GHz): 2.82896, 1.20247, 1.06773
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1225.0123
Zero-point vibrational energy (Hartree): 0.169502
Internal energy at 0 K (Hartree): -403.130495
Internal energy at 298.15 K (Hartree): -403.121314
Enthalpy at 298.15 K (Hartree): -403.12037
Free energy at 298.15 K (Hartree): -403.164648
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1914.936584832
Atomization energy at 298.15 K (kcal/mol): -1926.950872146
Atomization enthalpy at 298.15 K (kcal/mol): -1938.212776169
Atomization free energy at 298.15 K (kcal/mol): -1780.119413727