Molecule SMILES: C1C(CC1=O)CNC=O
Rotational constants A, B, C (GHz): 4.89017, 0.72742, 0.70201
Dipole moment mu (Debye): 3.2978
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1580.1331
Zero-point vibrational energy (Hartree): 0.146294
Internal energy at 0 K (Hartree): -439.118481
Internal energy at 298.15 K (Hartree): -439.109219
Enthalpy at 298.15 K (Hartree): -439.108275
Free energy at 298.15 K (Hartree): -439.154752
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1771.064458857
Atomization energy at 298.15 K (kcal/mol): -1781.2501849451
Atomization enthalpy at 298.15 K (kcal/mol): -1791.326096958
Atomization free energy at 298.15 K (kcal/mol): -1650.691289914