Molecule SMILES: CCC1OC1(CC)C=O
Rotational constants A, B, C (GHz): 2.68213, 0.99946, 0.84319
Dipole moment mu (Debye): 2.6582
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1474.7187
Zero-point vibrational energy (Hartree): 0.179239
Internal energy at 0 K (Hartree): -424.230254
Internal energy at 298.15 K (Hartree): -424.219845
Enthalpy at 298.15 K (Hartree): -424.218901
Free energy at 298.15 K (Hartree): -424.266218
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -1989.4645737441
Atomization energy at 298.15 K (kcal/mol): -2001.5968327501
Atomization enthalpy at 298.15 K (kcal/mol): -2013.451732778
Atomization free energy at 298.15 K (kcal/mol): -1849.150423799