Molecule SMILES: CC1(O)C2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.46006, 1.5367, 1.18768
Dipole moment mu (Debye): 3.3675
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1089.793
Zero-point vibrational energy (Hartree): 0.145524
Internal energy at 0 K (Hartree): -439.084889
Internal energy at 298.15 K (Hartree): -439.075868
Enthalpy at 298.15 K (Hartree): -439.074924
Free energy at 298.15 K (Hartree): -439.117863
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1749.985176529
Atomization energy at 298.15 K (kcal/mol): -1760.322132286
Atomization enthalpy at 298.15 K (kcal/mol): -1770.398044299
Atomization free energy at 298.15 K (kcal/mol): -1627.543110413