Molecule SMILES: CC1CC2C(N2C)C1=O
Rotational constants A, B, C (GHz): 2.55676, 1.48335, 1.22361
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1118.0056
Zero-point vibrational energy (Hartree): 0.170971
Internal energy at 0 K (Hartree): -403.15083
Internal energy at 298.15 K (Hartree): -403.142067
Enthalpy at 298.15 K (Hartree): -403.141123
Free energy at 298.15 K (Hartree): -403.18422
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1927.696980347
Atomization energy at 298.15 K (kcal/mol): -1939.9735664231
Atomization enthalpy at 298.15 K (kcal/mol): -1951.235470446
Atomization free energy at 298.15 K (kcal/mol): -1792.401019875