Molecule SMILES: C1CC1C2(CC2)O
Rotational constants A, B, C (GHz): 5.01818, 1.98964, 1.85367
Dipole moment mu (Debye): 1.2994
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 767.1963
Zero-point vibrational energy (Hartree): 0.147883
Internal energy at 0 K (Hartree): -309.686571
Internal energy at 298.15 K (Hartree): -309.679431
Enthalpy at 298.15 K (Hartree): -309.678487
Free energy at 298.15 K (Hartree): -309.717453
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1593.01317267
Atomization energy at 298.15 K (kcal/mol): -1603.641920112
Atomization enthalpy at 298.15 K (kcal/mol): -1613.126091138
Atomization free energy at 298.15 K (kcal/mol): -1481.391244241