Molecule SMILES: CC1OC2CCC1CC2
Rotational constants A, B, C (GHz): 2.3808, 1.61115, 1.59254
Dipole moment mu (Debye): 1.3639
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1050.5557
Zero-point vibrational energy (Hartree): 0.209612
Internal energy at 0 K (Hartree): -388.322265
Internal energy at 298.15 K (Hartree): -388.314279
Enthalpy at 298.15 K (Hartree): -388.313335
Free energy at 298.15 K (Hartree): -388.35461
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -2183.5355371921
Atomization energy at 298.15 K (kcal/mol): -2198.965983502
Atomization enthalpy at 298.15 K (kcal/mol): -2212.00687554
Atomization free energy at 298.15 K (kcal/mol): -2027.835494076