Molecule SMILES: COCC1CCC1=NO
Rotational constants A, B, C (GHz): 3.38573, 0.84615, 0.72794
Dipole moment mu (Debye): 0.8311
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1576.5726
Zero-point vibrational energy (Hartree): 0.168746
Internal energy at 0 K (Hartree): -440.217701
Internal energy at 298.15 K (Hartree): -440.20762
Enthalpy at 298.15 K (Hartree): -440.206675
Free energy at 298.15 K (Hartree): -440.254737
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1832.9832819231
Atomization energy at 298.15 K (kcal/mol): -1844.4321836281
Atomization enthalpy at 298.15 K (kcal/mol): -1855.693460142
Atomization free energy at 298.15 K (kcal/mol): -1699.7191955931