Molecule SMILES: CCCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.90356, 0.92617, 0.88685
Dipole moment mu (Debye): 1.7962
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1447.6296
Zero-point vibrational energy (Hartree): 0.20682
Internal energy at 0 K (Hartree): -388.277766
Internal energy at 298.15 K (Hartree): -388.268986
Enthalpy at 298.15 K (Hartree): -388.268042
Free energy at 298.15 K (Hartree): -388.311572
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -2155.6120142011
Atomization energy at 298.15 K (kcal/mol): -2170.5442183651
Atomization enthalpy at 298.15 K (kcal/mol): -2183.585110403
Atomization free energy at 298.15 K (kcal/mol): -2000.8287617341