Molecule SMILES: CC1(O)CC2COC2C1
Rotational constants A, B, C (GHz): 2.9872, 1.34431, 1.32081
Dipole moment mu (Debye): 0.3379
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1087.3764
Zero-point vibrational energy (Hartree): 0.18329
Internal energy at 0 K (Hartree): -424.22563
Internal energy at 298.15 K (Hartree): -424.217321
Enthalpy at 298.15 K (Hartree): -424.216377
Free energy at 298.15 K (Hartree): -424.257902
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1986.5629721281
Atomization energy at 298.15 K (kcal/mol): -2000.0130000341
Atomization enthalpy at 298.15 K (kcal/mol): -2011.8679000621
Atomization free energy at 298.15 K (kcal/mol): -1843.932058955