Molecule SMILES: CC1(O)CCC11CC1O
Rotational constants A, B, C (GHz): 2.19406, 1.59133, 1.32024
Dipole moment mu (Debye): 2.8271
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1099.1266
Zero-point vibrational energy (Hartree): 0.180558
Internal energy at 0 K (Hartree): -424.200792
Internal energy at 298.15 K (Hartree): -424.191414
Enthalpy at 298.15 K (Hartree): -424.19047
Free energy at 298.15 K (Hartree): -424.234421
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -1970.976903586
Atomization energy at 298.15 K (kcal/mol): -1983.756124371
Atomization enthalpy at 298.15 K (kcal/mol): -1995.611024399
Atomization free energy at 298.15 K (kcal/mol): -1829.1975201261