Molecule SMILES: CCOC1(CC1)CC=O
Rotational constants A, B, C (GHz): 1.67158, 1.4175, 0.87369
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1402.2028
Zero-point vibrational energy (Hartree): 0.179097
Internal energy at 0 K (Hartree): -424.216329
Internal energy at 298.15 K (Hartree): -424.206064
Enthalpy at 298.15 K (Hartree): -424.20512
Free energy at 298.15 K (Hartree): -424.252734
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1980.726510919
Atomization energy at 298.15 K (kcal/mol): -1992.9491312211
Atomization enthalpy at 298.15 K (kcal/mol): -2004.8040312491
Atomization free energy at 298.15 K (kcal/mol): -1840.689092443