Molecule SMILES: CC1C2(O)CCOC12C
Rotational constants A, B, C (GHz): 1.76254, 1.67232, 1.64065
Dipole moment mu (Debye): 1.8862
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1077.4778
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -424.219639
Internal energy at 298.15 K (Hartree): -424.210152
Enthalpy at 298.15 K (Hartree): -424.209208
Free energy at 298.15 K (Hartree): -424.253225
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -1982.803565709
Atomization energy at 298.15 K (kcal/mol): -1995.514388013
Atomization enthalpy at 298.15 K (kcal/mol): -2007.369288041
Atomization free energy at 298.15 K (kcal/mol): -1840.997199362