Molecule SMILES: CC1(OCC1=NO)C=O
Rotational constants A, B, C (GHz): 2.46392, 1.23986, 1.05256
Dipole moment mu (Debye): 2.5522
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1182.964
Zero-point vibrational energy (Hartree): 0.12031
Internal energy at 0 K (Hartree): -474.962639
Internal energy at 298.15 K (Hartree): -474.953281
Enthalpy at 298.15 K (Hartree): -474.952337
Free energy at 298.15 K (Hartree): -474.997263
Heat capacity at 298.15 K (cal/mol K): 32.964
Atomization energy at 0 K (kcal/mol): -1536.9389684301
Atomization energy at 298.15 K (kcal/mol): -1545.2867206571
Atomization enthalpy at 298.15 K (kcal/mol): -1554.1766406601
Atomization free energy at 298.15 K (kcal/mol): -1428.6472302641