Molecule SMILES: CC1CC(O)CC1=NO
Rotational constants A, B, C (GHz): 2.16451, 1.30301, 0.85832
Dipole moment mu (Debye): 1.1638
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1346.6724
Zero-point vibrational energy (Hartree): 0.169942
Internal energy at 0 K (Hartree): -440.263275
Internal energy at 298.15 K (Hartree): -440.253832
Enthalpy at 298.15 K (Hartree): -440.252888
Free energy at 298.15 K (Hartree): -440.29749
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -1861.5813770891
Atomization energy at 298.15 K (kcal/mol): -1873.430629536
Atomization enthalpy at 298.15 K (kcal/mol): -1884.692533559
Atomization free energy at 298.15 K (kcal/mol): -1726.54708787