Molecule SMILES: C1CC1C(=NO)CCO
Rotational constants A, B, C (GHz): 2.01442, 1.06837, 0.74644
Dipole moment mu (Debye): 0.5547
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1530.966
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -440.223828
Internal energy at 298.15 K (Hartree): -440.213744
Enthalpy at 298.15 K (Hartree): -440.2128
Free energy at 298.15 K (Hartree): -440.259542
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -1836.8280295661
Atomization energy at 298.15 K (kcal/mol): -1848.275048744
Atomization enthalpy at 298.15 K (kcal/mol): -1859.536952767
Atomization free energy at 298.15 K (kcal/mol): -1702.7343763381