Molecule SMILES: CCN=C1NC(=O)CO1
Rotational constants A, B, C (GHz): 5.3374, 0.84044, 0.76101
Dipole moment mu (Debye): 1.3967
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1489.233
Zero-point vibrational energy (Hartree): 0.136402
Internal energy at 0 K (Hartree): -455.203969
Internal energy at 298.15 K (Hartree): -455.195237
Enthalpy at 298.15 K (Hartree): -455.194293
Free energy at 298.15 K (Hartree): -455.239118
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1676.104776905
Atomization energy at 298.15 K (kcal/mol): -1685.7339025101
Atomization enthalpy at 298.15 K (kcal/mol): -1695.216818518
Atomization free energy at 298.15 K (kcal/mol): -1561.404916831