Molecule SMILES: CCC1C2OC1C2=NO
Rotational constants A, B, C (GHz): 3.80274, 0.9342, 0.85707
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1398.0235
Zero-point vibrational energy (Hartree): 0.145634
Internal energy at 0 K (Hartree): -438.956788
Internal energy at 298.15 K (Hartree): -438.94801
Enthalpy at 298.15 K (Hartree): -438.947066
Free energy at 298.15 K (Hartree): -438.990495
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1669.6006461201
Atomization energy at 298.15 K (kcal/mol): -1680.0900865641
Atomization enthalpy at 298.15 K (kcal/mol): -1690.1659985771
Atomization free energy at 298.15 K (kcal/mol): -1547.6185441011