Molecule SMILES: CC1(C)COC(C1)C=O
Rotational constants A, B, C (GHz): 2.79723, 1.2005, 1.07011
Dipole moment mu (Debye): 2.4569
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1233.1603
Zero-point vibrational energy (Hartree): 0.180725
Internal energy at 0 K (Hartree): -424.248778
Internal energy at 298.15 K (Hartree): -424.239253
Enthalpy at 298.15 K (Hartree): -424.238309
Free energy at 298.15 K (Hartree): -424.283376
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2001.0885504601
Atomization energy at 298.15 K (kcal/mol): -2013.7755274221
Atomization enthalpy at 298.15 K (kcal/mol): -2025.6304274501
Atomization free energy at 298.15 K (kcal/mol): -1859.917223221