Molecule SMILES: CCC1(CCCO1)OC
Rotational constants A, B, C (GHz): 2.32114, 1.41028, 1.12137
Dipole moment mu (Debye): 0.5029
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1236.9776
Zero-point vibrational energy (Hartree): 0.205239
Internal energy at 0 K (Hartree): -425.441536
Internal energy at 298.15 K (Hartree): -425.431626
Enthalpy at 298.15 K (Hartree): -425.430681
Free energy at 298.15 K (Hartree): -425.476461
Heat capacity at 298.15 K (cal/mol K): 36.773
Atomization energy at 0 K (kcal/mol): -2121.7033103681
Atomization energy at 298.15 K (kcal/mol): -2135.9258018531
Atomization enthalpy at 298.15 K (kcal/mol): -2148.966066382
Atomization free energy at 298.15 K (kcal/mol): -1967.3662168