Molecule SMILES: CC1C2CC1(C)NC2=O
Rotational constants A, B, C (GHz): 2.66455, 1.52137, 1.20244
Dipole moment mu (Debye): 4.0256
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1106.324
Zero-point vibrational energy (Hartree): 0.17159
Internal energy at 0 K (Hartree): -403.171335
Internal energy at 298.15 K (Hartree): -403.162963
Enthalpy at 298.15 K (Hartree): -403.162019
Free energy at 298.15 K (Hartree): -403.203614
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1940.5640523921
Atomization energy at 298.15 K (kcal/mol): -1953.0859944871
Atomization enthalpy at 298.15 K (kcal/mol): -1964.34789851
Atomization free energy at 298.15 K (kcal/mol): -1804.5709294211