Molecule SMILES: OC12CCN(CC1=O)C2
Rotational constants A, B, C (GHz): 2.4888, 1.88581, 1.46739
Dipole moment mu (Debye): 1.6491
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 945.1888
Zero-point vibrational energy (Hartree): 0.149887
Internal energy at 0 K (Hartree): -439.099388
Internal energy at 298.15 K (Hartree): -439.092128
Enthalpy at 298.15 K (Hartree): -439.091184
Free energy at 298.15 K (Hartree): -439.130714
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1759.08342952
Atomization energy at 298.15 K (kcal/mol): -1770.525428626
Atomization enthalpy at 298.15 K (kcal/mol): -1780.601340639
Atomization free energy at 298.15 K (kcal/mol): -1635.6072285721