Molecule SMILES: CC1(C(=O)CN1C=O)C
Rotational constants A, B, C (GHz): 2.53865, 1.28308, 1.0538
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1189.9724
Zero-point vibrational energy (Hartree): 0.144574
Internal energy at 0 K (Hartree): -439.118971
Internal energy at 298.15 K (Hartree): -439.109263
Enthalpy at 298.15 K (Hartree): -439.108319
Free energy at 298.15 K (Hartree): -439.154971
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1771.371938267
Atomization energy at 298.15 K (kcal/mol): -1781.2777953411
Atomization enthalpy at 298.15 K (kcal/mol): -1791.353707354
Atomization free energy at 298.15 K (kcal/mol): -1650.828714385