Molecule SMILES: CC1N2C3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.6506, 1.57092, 1.28731
Dipole moment mu (Debye): 1.1302
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1036.3219
Zero-point vibrational energy (Hartree): 0.147136
Internal energy at 0 K (Hartree): -401.889885
Internal energy at 298.15 K (Hartree): -401.881935
Enthalpy at 298.15 K (Hartree): -401.880991
Free energy at 298.15 K (Hartree): -401.922631
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1764.294264256
Atomization energy at 298.15 K (kcal/mol): -1775.3039096611
Atomization enthalpy at 298.15 K (kcal/mol): -1785.379821674
Atomization free energy at 298.15 K (kcal/mol): -1641.9651497601