Molecule SMILES: CC1CC(=NO)C1C
Rotational constants A, B, C (GHz): 3.16374, 1.50454, 1.18561
Dipole moment mu (Debye): 0.9309
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1075.2289
Zero-point vibrational energy (Hartree): 0.163753
Internal energy at 0 K (Hartree): -365.019468
Internal energy at 298.15 K (Hartree): -365.010568
Enthalpy at 298.15 K (Hartree): -365.009624
Free energy at 298.15 K (Hartree): -365.05294
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1749.114194037
Atomization energy at 298.15 K (kcal/mol): -1760.415631127
Atomization enthalpy at 298.15 K (kcal/mol): -1771.085166654
Atomization free energy at 298.15 K (kcal/mol): -1622.996807708