Molecule SMILES: CC1OC1CCC1CC1
Rotational constants A, B, C (GHz): 4.77051, 0.62167, 0.59527
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0963
HOMO-LUMO gap (Hartree): 0.353
Electronic spatial extent r2 (Bohr^2): 1958.7276
Zero-point vibrational energy (Hartree): 0.204562
Internal energy at 0 K (Hartree): -388.264326
Internal energy at 298.15 K (Hartree): -388.254321
Enthalpy at 298.15 K (Hartree): -388.253376
Free energy at 298.15 K (Hartree): -388.300466
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -2147.178293241
Atomization energy at 298.15 K (kcal/mol): -2161.34179888
Atomization enthalpy at 298.15 K (kcal/mol): -2174.382063409
Atomization free energy at 298.15 K (kcal/mol): -1993.85964678