Molecule SMILES: C1C(=NO)COCO1
Rotational constants A, B, C (GHz): 4.35253, 1.55778, 1.21392
Dipole moment mu (Debye): 1.569
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 946.4867
Zero-point vibrational energy (Hartree): 0.119641
Internal energy at 0 K (Hartree): -436.883707
Internal energy at 298.15 K (Hartree): -436.876585
Enthalpy at 298.15 K (Hartree): -436.875641
Free energy at 298.15 K (Hartree): -436.915175
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1391.2564789901
Atomization energy at 298.15 K (kcal/mol): -1400.118161088
Atomization enthalpy at 298.15 K (kcal/mol): -1408.415712595
Atomization free energy at 298.15 K (kcal/mol): -1290.111440825