Molecule SMILES: C1CC1CC2(CC2)O
Rotational constants A, B, C (GHz): 4.1739, 1.21312, 1.1569
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1135.4619
Zero-point vibrational energy (Hartree): 0.176318
Internal energy at 0 K (Hartree): -348.974235
Internal energy at 298.15 K (Hartree): -348.965753
Enthalpy at 298.15 K (Hartree): -348.964809
Free energy at 298.15 K (Hartree): -349.007453
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1869.3342507841
Atomization energy at 298.15 K (kcal/mol): -1881.7871668891
Atomization enthalpy at 298.15 K (kcal/mol): -1893.049698421
Atomization free energy at 298.15 K (kcal/mol): -1736.680103202