Molecule SMILES: CC1(O)C2CC2C1(C)O
Rotational constants A, B, C (GHz): 1.86514, 1.84419, 1.50199
Dipole moment mu (Debye): 1.5048
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1053.2058
Zero-point vibrational energy (Hartree): 0.180362
Internal energy at 0 K (Hartree): -424.202633
Internal energy at 298.15 K (Hartree): -424.193346
Enthalpy at 298.15 K (Hartree): -424.192402
Free energy at 298.15 K (Hartree): -424.235449
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -1972.1321476551
Atomization energy at 298.15 K (kcal/mol): -1984.9684717591
Atomization enthalpy at 298.15 K (kcal/mol): -1996.823371787
Atomization free energy at 298.15 K (kcal/mol): -1829.8425993781