Molecule SMILES: NC(=O)C1NC1CC=O
Rotational constants A, B, C (GHz): 3.87691, 0.82405, 0.75478
Dipole moment mu (Debye): 6.3571
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1482.9184
Zero-point vibrational energy (Hartree): 0.134394
Internal energy at 0 K (Hartree): -455.155492
Internal energy at 298.15 K (Hartree): -455.145872
Enthalpy at 298.15 K (Hartree): -455.144927
Free energy at 298.15 K (Hartree): -455.191337
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1645.685023112
Atomization energy at 298.15 K (kcal/mol): -1654.756920725
Atomization enthalpy at 298.15 K (kcal/mol): -1664.239209224
Atomization free energy at 298.15 K (kcal/mol): -1531.421909302