Molecule SMILES: CC1(CO)CCOC1=O
Rotational constants A, B, C (GHz): 2.52483, 1.49097, 1.20489
Dipole moment mu (Debye): 4.3619
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1094.5457
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -460.214144
Internal energy at 298.15 K (Hartree): -460.20543
Enthalpy at 298.15 K (Hartree): -460.204486
Free energy at 298.15 K (Hartree): -460.247279
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1843.0221709051
Atomization energy at 298.15 K (kcal/mol): -1854.4403246691
Atomization enthalpy at 298.15 K (kcal/mol): -1865.109232687
Atomization free energy at 298.15 K (kcal/mol): -1714.047736099