Molecule SMILES: O=C1NC=CC1C1CO1
Rotational constants A, B, C (GHz): 3.10344, 1.34569, 0.98489
Dipole moment mu (Debye): 2.9298
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1145.5641
Zero-point vibrational energy (Hartree): 0.124754
Internal energy at 0 K (Hartree): -437.900409
Internal energy at 298.15 K (Hartree): -437.892524
Enthalpy at 298.15 K (Hartree): -437.89158
Free energy at 298.15 K (Hartree): -437.93367
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1634.5649361231
Atomization energy at 298.15 K (kcal/mol): -1643.837636616
Atomization enthalpy at 298.15 K (kcal/mol): -1652.727556619
Atomization free energy at 298.15 K (kcal/mol): -1525.6739268621