Molecule SMILES: CC1C2CC3C2C3C1O
Rotational constants A, B, C (GHz): 2.55557, 1.79196, 1.46549
Dipole moment mu (Debye): 1.3502
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1002.0224
Zero-point vibrational energy (Hartree): 0.18461
Internal energy at 0 K (Hartree): -387.070105
Internal energy at 298.15 K (Hartree): -387.062329
Enthalpy at 298.15 K (Hartree): -387.061385
Free energy at 298.15 K (Hartree): -387.101764
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -2025.6454876661
Atomization energy at 298.15 K (kcal/mol): -2039.4306053781
Atomization enthalpy at 298.15 K (kcal/mol): -2051.285505406
Atomization free energy at 298.15 K (kcal/mol): -1882.8859351481