Molecule SMILES: CCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.45419, 1.71675, 1.4127
Dipole moment mu (Debye): 1.8797
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 972.5132
Zero-point vibrational energy (Hartree): 0.177347
Internal energy at 0 K (Hartree): -348.976453
Internal energy at 298.15 K (Hartree): -348.968498
Enthalpy at 298.15 K (Hartree): -348.967553
Free energy at 298.15 K (Hartree): -349.008822
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1870.726065746
Atomization energy at 298.15 K (kcal/mol): -1883.5096790941
Atomization enthalpy at 298.15 K (kcal/mol): -1894.771583117
Atomization free energy at 298.15 K (kcal/mol): -1737.5391630231