Molecule SMILES: CC1C2C3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.04305, 1.89067, 1.62393
Dipole moment mu (Debye): 1.1575
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1003.634
Zero-point vibrational energy (Hartree): 0.183649
Internal energy at 0 K (Hartree): -387.07509
Internal energy at 298.15 K (Hartree): -387.066973
Enthalpy at 298.15 K (Hartree): -387.066029
Free energy at 298.15 K (Hartree): -387.107008
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -2028.7736200311
Atomization energy at 298.15 K (kcal/mol): -2042.3447571741
Atomization enthalpy at 298.15 K (kcal/mol): -2054.199657202
Atomization free energy at 298.15 K (kcal/mol): -1886.1765923441