Molecule SMILES: N=C1OC2COC12
Rotational constants A, B, C (GHz): 5.95174, 2.67158, 2.17012
Dipole moment mu (Debye): 3.0496
Isotropic polarizability alpha (Bohr^3): 51.45
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 595.0988
Zero-point vibrational energy (Hartree): 0.091173
Internal energy at 0 K (Hartree): -360.472117
Internal energy at 298.15 K (Hartree): -360.466709
Enthalpy at 298.15 K (Hartree): -360.465765
Free energy at 298.15 K (Hartree): -360.501342
Heat capacity at 298.15 K (cal/mol K): 20.105
Atomization energy at 0 K (kcal/mol): -1173.846573305
Atomization energy at 298.15 K (kcal/mol): -1181.118147597
Atomization enthalpy at 298.15 K (kcal/mol): -1187.637338598
Atomization free energy at 298.15 K (kcal/mol): -1094.048136302