Molecule SMILES: CN=COC1CCCO1
Rotational constants A, B, C (GHz): 4.72429, 0.78188, 0.73494
Dipole moment mu (Debye): 2.4051
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1620.4138
Zero-point vibrational energy (Hartree): 0.170902
Internal energy at 0 K (Hartree): -440.294776
Internal energy at 298.15 K (Hartree): -440.285439
Enthalpy at 298.15 K (Hartree): -440.284495
Free energy at 298.15 K (Hartree): -440.330431
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1881.3485380981
Atomization energy at 298.15 K (kcal/mol): -1893.264306499
Atomization enthalpy at 298.15 K (kcal/mol): -1904.526210522
Atomization free energy at 298.15 K (kcal/mol): -1747.217861839