Molecule SMILES: OC(C1CN1)C1CCC1
Rotational constants A, B, C (GHz): 3.68204, 0.97509, 0.90107
Dipole moment mu (Debye): 1.6806
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1391.9032
Zero-point vibrational energy (Hartree): 0.194925
Internal energy at 0 K (Hartree): -404.303423
Internal energy at 298.15 K (Hartree): -404.294158
Enthalpy at 298.15 K (Hartree): -404.293214
Free energy at 298.15 K (Hartree): -404.337961
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -2023.10784127
Atomization energy at 298.15 K (kcal/mol): -2036.846523316
Atomization enthalpy at 298.15 K (kcal/mol): -2049.294419349
Atomization free energy at 298.15 K (kcal/mol): -1875.161299358