Molecule SMILES: CN1CC1C1(O)COC1
Rotational constants A, B, C (GHz): 3.02099, 1.17421, 1.13917
Dipole moment mu (Debye): 1.9034
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1189.2183
Zero-point vibrational energy (Hartree): 0.169422
Internal energy at 0 K (Hartree): -440.217305
Internal energy at 298.15 K (Hartree): -440.208067
Enthalpy at 298.15 K (Hartree): -440.207123
Free energy at 298.15 K (Hartree): -440.251462
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1832.7347883591
Atomization energy at 298.15 K (kcal/mol): -1844.7126801511
Atomization enthalpy at 298.15 K (kcal/mol): -1855.974584174
Atomization free energy at 298.15 K (kcal/mol): -1697.664103618