Molecule SMILES: C1C(CO1)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.52046, 1.36887, 0.95765
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1194.4974
Zero-point vibrational energy (Hartree): 0.136709
Internal energy at 0 K (Hartree): -455.148356
Internal energy at 298.15 K (Hartree): -455.139725
Enthalpy at 298.15 K (Hartree): -455.138781
Free energy at 298.15 K (Hartree): -455.182866
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1641.207118888
Atomization energy at 298.15 K (kcal/mol): -1650.899622902
Atomization enthalpy at 298.15 K (kcal/mol): -1660.38253891
Atomization free energy at 298.15 K (kcal/mol): -1526.106280563