Molecule SMILES: CC1CC(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.43455, 1.56355, 1.15515
Dipole moment mu (Debye): 4.2426
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1132.4051
Zero-point vibrational energy (Hartree): 0.170501
Internal energy at 0 K (Hartree): -403.171391
Internal energy at 298.15 K (Hartree): -403.162645
Enthalpy at 298.15 K (Hartree): -403.161701
Free energy at 298.15 K (Hartree): -403.204583
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1940.5991928961
Atomization energy at 298.15 K (kcal/mol): -1952.886446625
Atomization enthalpy at 298.15 K (kcal/mol): -1964.148350648
Atomization free energy at 298.15 K (kcal/mol): -1805.1789856421