Molecule SMILES: COC1CCCC1=NO
Rotational constants A, B, C (GHz): 1.8541, 1.60892, 0.9089
Dipole moment mu (Debye): 0.9255
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1299.4443
Zero-point vibrational energy (Hartree): 0.170328
Internal energy at 0 K (Hartree): -440.249337
Internal energy at 298.15 K (Hartree): -440.239999
Enthalpy at 298.15 K (Hartree): -440.239055
Free energy at 298.15 K (Hartree): -440.284287
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1852.8351566471
Atomization energy at 298.15 K (kcal/mol): -1864.7502975391
Atomization enthalpy at 298.15 K (kcal/mol): -1876.012201562
Atomization free energy at 298.15 K (kcal/mol): -1718.2620865431