Molecule SMILES: CCOC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.48074, 1.12874, 0.8797
Dipole moment mu (Debye): 2.1488
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1413.2613
Zero-point vibrational energy (Hartree): 0.17974
Internal energy at 0 K (Hartree): -424.231661
Internal energy at 298.15 K (Hartree): -424.221542
Enthalpy at 298.15 K (Hartree): -424.220598
Free energy at 298.15 K (Hartree): -424.267462
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -1990.347478907
Atomization energy at 298.15 K (kcal/mol): -2002.661715523
Atomization enthalpy at 298.15 K (kcal/mol): -2014.516615551
Atomization free energy at 298.15 K (kcal/mol): -1849.9310449951