Molecule SMILES: CCC1(CO)C(C)C1O
Rotational constants A, B, C (GHz): 1.9953, 1.2455, 1.11232
Dipole moment mu (Debye): 1.7096
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1302.2861
Zero-point vibrational energy (Hartree): 0.203301
Internal energy at 0 K (Hartree): -425.406021
Internal energy at 298.15 K (Hartree): -425.39496
Enthalpy at 298.15 K (Hartree): -425.394016
Free energy at 298.15 K (Hartree): -425.44181
Heat capacity at 298.15 K (cal/mol K): 40.556
Atomization energy at 0 K (kcal/mol): -2099.4173282331
Atomization energy at 298.15 K (kcal/mol): -2112.9175568591
Atomization enthalpy at 298.15 K (kcal/mol): -2125.9584488971
Atomization free energy at 298.15 K (kcal/mol): -1945.622402441