Molecule SMILES: CC1(CC1)C2(CCC2)O
Rotational constants A, B, C (GHz): 2.55248, 1.45061, 1.19835
Dipole moment mu (Debye): 1.4349
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1168.2324
Zero-point vibrational energy (Hartree): 0.205082
Internal energy at 0 K (Hartree): -388.269398
Internal energy at 298.15 K (Hartree): -388.260107
Enthalpy at 298.15 K (Hartree): -388.259163
Free energy at 298.15 K (Hartree): -388.302738
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -2150.3610188891
Atomization energy at 298.15 K (kcal/mol): -2164.9725659541
Atomization enthalpy at 298.15 K (kcal/mol): -2178.013457992
Atomization free energy at 298.15 K (kcal/mol): -1995.285347228