Molecule SMILES: CC12OC1C(=NO)C2O
Rotational constants A, B, C (GHz): 3.12418, 1.22884, 1.05346
Dipole moment mu (Debye): 1.9396
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1157.1853
Zero-point vibrational energy (Hartree): 0.121665
Internal energy at 0 K (Hartree): -474.932857
Internal energy at 298.15 K (Hartree): -474.924106
Enthalpy at 298.15 K (Hartree): -474.923162
Free energy at 298.15 K (Hartree): -474.966177
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1518.2504953921
Atomization energy at 298.15 K (kcal/mol): -1526.9791455821
Atomization enthalpy at 298.15 K (kcal/mol): -1535.869065585
Atomization free energy at 298.15 K (kcal/mol): -1409.1404854901