Molecule SMILES: O=CN1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.93377, 1.51275, 1.46397
Dipole moment mu (Debye): 2.5306
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 826.0529
Zero-point vibrational energy (Hartree): 0.094727
Internal energy at 0 K (Hartree): -398.493182
Internal energy at 298.15 K (Hartree): -398.487158
Enthalpy at 298.15 K (Hartree): -398.486214
Free energy at 298.15 K (Hartree): -398.523575
Heat capacity at 298.15 K (cal/mol K): 22.783
Atomization energy at 0 K (kcal/mol): -1283.216999442
Atomization energy at 298.15 K (kcal/mol): -1290.991208443
Atomization enthalpy at 298.15 K (kcal/mol): -1298.10276794
Atomization free energy at 298.15 K (kcal/mol): -1195.024374546