Molecule SMILES: O=CC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.7386, 1.30809, 1.18464
Dipole moment mu (Debye): 4.1221
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1041.7873
Zero-point vibrational energy (Hartree): 0.125321
Internal energy at 0 K (Hartree): -437.813796
Internal energy at 298.15 K (Hartree): -437.806958
Enthalpy at 298.15 K (Hartree): -437.806014
Free energy at 298.15 K (Hartree): -437.845358
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1580.2144991061
Atomization energy at 298.15 K (kcal/mol): -1590.144201522
Atomization enthalpy at 298.15 K (kcal/mol): -1599.034121525
Atomization free energy at 298.15 K (kcal/mol): -1470.257352054