Molecule SMILES: CCC1CC(CO1)=NO
Rotational constants A, B, C (GHz): 3.50369, 0.92628, 0.88746
Dipole moment mu (Debye): 0.9732
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1409.3108
Zero-point vibrational energy (Hartree): 0.16996
Internal energy at 0 K (Hartree): -440.256273
Internal energy at 298.15 K (Hartree): -440.246924
Enthalpy at 298.15 K (Hartree): -440.245979
Free energy at 298.15 K (Hartree): -440.290808
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1857.1875590711
Atomization energy at 298.15 K (kcal/mol): -1869.095797364
Atomization enthalpy at 298.15 K (kcal/mol): -1880.357073878
Atomization free energy at 298.15 K (kcal/mol): -1722.3540727321