Molecule SMILES: CC(C)OC1CCC1=O
Rotational constants A, B, C (GHz): 2.91417, 0.99195, 0.88152
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1440.6103
Zero-point vibrational energy (Hartree): 0.179551
Internal energy at 0 K (Hartree): -424.232985
Internal energy at 298.15 K (Hartree): -424.222946
Enthalpy at 298.15 K (Hartree): -424.222002
Free energy at 298.15 K (Hartree): -424.268977
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1991.1783008231
Atomization energy at 298.15 K (kcal/mol): -2003.542738159
Atomization enthalpy at 298.15 K (kcal/mol): -2015.397638187
Atomization free energy at 298.15 K (kcal/mol): -1850.88172113