Molecule SMILES: CCC1(OC1C)C1CO1
Rotational constants A, B, C (GHz): 2.18507, 1.36581, 1.02181
Dipole moment mu (Debye): 2.171
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1275.612
Zero-point vibrational energy (Hartree): 0.179981
Internal energy at 0 K (Hartree): -424.192272
Internal energy at 298.15 K (Hartree): -424.182432
Enthalpy at 298.15 K (Hartree): -424.181488
Free energy at 298.15 K (Hartree): -424.22706
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1965.6305269061
Atomization energy at 298.15 K (kcal/mol): -1978.119838533
Atomization enthalpy at 298.15 K (kcal/mol): -1989.974738561
Atomization free energy at 298.15 K (kcal/mol): -1824.578426377