Molecule SMILES: CC1COC2CC2C1O
Rotational constants A, B, C (GHz): 2.4875, 1.63602, 1.17267
Dipole moment mu (Debye): 1.9828
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1112.4663
Zero-point vibrational energy (Hartree): 0.18357
Internal energy at 0 K (Hartree): -424.21037
Internal energy at 298.15 K (Hartree): -424.201878
Enthalpy at 298.15 K (Hartree): -424.200934
Free energy at 298.15 K (Hartree): -424.243031
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1976.9871847881
Atomization energy at 298.15 K (kcal/mol): -1990.3223785471
Atomization enthalpy at 298.15 K (kcal/mol): -2002.177278575
Atomization free energy at 298.15 K (kcal/mol): -1834.600372616