Molecule SMILES: COC1(C)CC1OC=N
Rotational constants A, B, C (GHz): 2.54191, 1.11582, 0.96164
Dipole moment mu (Debye): 4.2255
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1336.9511
Zero-point vibrational energy (Hartree): 0.167746
Internal energy at 0 K (Hartree): -440.251824
Internal energy at 298.15 K (Hartree): -440.241622
Enthalpy at 298.15 K (Hartree): -440.240677
Free energy at 298.15 K (Hartree): -440.287381
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1854.3957715301
Atomization energy at 298.15 K (kcal/mol): -1865.7687446461
Atomization enthalpy at 298.15 K (kcal/mol): -1877.03002116
Atomization free energy at 298.15 K (kcal/mol): -1720.2035993891