Molecule SMILES: CC(C)C1C2CC2C1O
Rotational constants A, B, C (GHz): 2.39234, 1.40382, 1.04582
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1254.3679
Zero-point vibrational energy (Hartree): 0.204911
Internal energy at 0 K (Hartree): -388.265178
Internal energy at 298.15 K (Hartree): -388.255478
Enthalpy at 298.15 K (Hartree): -388.254534
Free energy at 298.15 K (Hartree): -388.299437
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -2147.7129309091
Atomization energy at 298.15 K (kcal/mol): -2162.0678267931
Atomization enthalpy at 298.15 K (kcal/mol): -2175.108718831
Atomization free energy at 298.15 K (kcal/mol): -1993.2139400191