Molecule SMILES: CC1=CCC(O)C1=NO
Rotational constants A, B, C (GHz): 2.21343, 1.60855, 0.97041
Dipole moment mu (Debye): 1.4821
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1197.1031
Zero-point vibrational energy (Hartree): 0.146727
Internal energy at 0 K (Hartree): -439.063224
Internal energy at 298.15 K (Hartree): -439.054119
Enthalpy at 298.15 K (Hartree): -439.053175
Free energy at 298.15 K (Hartree): -439.097375
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1736.3901940441
Atomization energy at 298.15 K (kcal/mol): -1746.6744390451
Atomization enthalpy at 298.15 K (kcal/mol): -1756.7503510581
Atomization free energy at 298.15 K (kcal/mol): -1614.6867060211