Molecule SMILES: N=C1OC2C1C21CCO1
Rotational constants A, B, C (GHz): 4.15834, 1.19603, 1.13948
Dipole moment mu (Debye): 2.3956
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1095.1972
Zero-point vibrational energy (Hartree): 0.124225
Internal energy at 0 K (Hartree): -437.824818
Internal energy at 298.15 K (Hartree): -437.817427
Enthalpy at 298.15 K (Hartree): -437.816483
Free energy at 298.15 K (Hartree): -437.857097
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1587.130903304
Atomization energy at 298.15 K (kcal/mol): -1596.713593243
Atomization enthalpy at 298.15 K (kcal/mol): -1605.603513246
Atomization free energy at 298.15 K (kcal/mol): -1477.6236802051