Molecule SMILES: CC1C2C(CO)C(C)N12
Rotational constants A, B, C (GHz): 2.32086, 1.26432, 1.18008
Dipole moment mu (Debye): 2.6367
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1219.3501
Zero-point vibrational energy (Hartree): 0.193395
Internal energy at 0 K (Hartree): -404.290323
Internal energy at 298.15 K (Hartree): -404.280449
Enthalpy at 298.15 K (Hartree): -404.279505
Free energy at 298.15 K (Hartree): -404.324971
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -2014.8874733701
Atomization energy at 298.15 K (kcal/mol): -2028.244002435
Atomization enthalpy at 298.15 K (kcal/mol): -2040.691898468
Atomization free energy at 298.15 K (kcal/mol): -1867.0099574481