Molecule SMILES: CCC1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.80729, 1.16474, 1.06487
Dipole moment mu (Debye): 1.2117
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1289.6493
Zero-point vibrational energy (Hartree): 0.207426
Internal energy at 0 K (Hartree): -388.282593
Internal energy at 298.15 K (Hartree): -388.273833
Enthalpy at 298.15 K (Hartree): -388.272889
Free energy at 298.15 K (Hartree): -388.315828
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -2158.6410001441
Atomization energy at 298.15 K (kcal/mol): -2173.5857544881
Atomization enthalpy at 298.15 K (kcal/mol): -2186.626646526
Atomization free energy at 298.15 K (kcal/mol): -2003.4994400381