Molecule SMILES: CC1(C)CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.65233, 1.35136, 1.20448
Dipole moment mu (Debye): 1.9191
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1158.5654
Zero-point vibrational energy (Hartree): 0.180333
Internal energy at 0 K (Hartree): -424.200831
Internal energy at 298.15 K (Hartree): -424.191443
Enthalpy at 298.15 K (Hartree): -424.190499
Free energy at 298.15 K (Hartree): -424.234315
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1971.0013764371
Atomization energy at 298.15 K (kcal/mol): -1983.7743221321
Atomization enthalpy at 298.15 K (kcal/mol): -1995.62922216
Atomization free energy at 298.15 K (kcal/mol): -1829.1310041721