Molecule SMILES: COCC1CC(C1)=NO
Rotational constants A, B, C (GHz): 5.96469, 0.64161, 0.61325
Dipole moment mu (Debye): 1.4783
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1823.0161
Zero-point vibrational energy (Hartree): 0.168503
Internal energy at 0 K (Hartree): -440.220083
Internal energy at 298.15 K (Hartree): -440.210117
Enthalpy at 298.15 K (Hartree): -440.209172
Free energy at 298.15 K (Hartree): -440.25656
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1834.4780083611
Atomization energy at 298.15 K (kcal/mol): -1845.9990736011
Atomization enthalpy at 298.15 K (kcal/mol): -1857.260350115
Atomization free energy at 298.15 K (kcal/mol): -1700.8631445