Molecule SMILES: COC1C(C)CC1=NO
Rotational constants A, B, C (GHz): 2.10688, 1.33538, 0.88536
Dipole moment mu (Debye): 0.5416
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1346.4503
Zero-point vibrational energy (Hartree): 0.168305
Internal energy at 0 K (Hartree): -440.222273
Internal energy at 298.15 K (Hartree): -440.212248
Enthalpy at 298.15 K (Hartree): -440.211304
Free energy at 298.15 K (Hartree): -440.257702
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1835.8522530711
Atomization energy at 298.15 K (kcal/mol): -1847.33629528
Atomization enthalpy at 298.15 K (kcal/mol): -1858.598199303
Atomization free energy at 298.15 K (kcal/mol): -1701.5797597781