Molecule SMILES: O=C1NC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.11251, 1.72128, 1.52442
Dipole moment mu (Debye): 5.0636
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 899.5428
Zero-point vibrational energy (Hartree): 0.128022
Internal energy at 0 K (Hartree): -437.933696
Internal energy at 298.15 K (Hartree): -437.927226
Enthalpy at 298.15 K (Hartree): -437.926282
Free energy at 298.15 K (Hartree): -437.964411
Heat capacity at 298.15 K (cal/mol K): 26.571
Atomization energy at 0 K (kcal/mol): -1655.452828206
Atomization energy at 298.15 K (kcal/mol): -1665.613453934
Atomization enthalpy at 298.15 K (kcal/mol): -1674.503373937
Atomization free energy at 298.15 K (kcal/mol): -1544.964181031