Molecule SMILES: CCCC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.10216, 0.916, 0.76961
Dipole moment mu (Debye): 1.5838
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1564.4795
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -424.235974
Internal energy at 298.15 K (Hartree): -424.225486
Enthalpy at 298.15 K (Hartree): -424.224541
Free energy at 298.15 K (Hartree): -424.272442
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1993.0539252241
Atomization energy at 298.15 K (kcal/mol): -2005.136611019
Atomization enthalpy at 298.15 K (kcal/mol): -2016.990883538
Atomization free energy at 298.15 K (kcal/mol): -1853.056039815