Molecule SMILES: COC(=O)CCO
Rotational constants A, B, C (GHz): 8.76725, 1.20006, 1.07673
Dipole moment mu (Debye): 0.36
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1051.6852
Zero-point vibrational energy (Hartree): 0.12304
Internal energy at 0 K (Hartree): -382.818623
Internal energy at 298.15 K (Hartree): -382.810101
Enthalpy at 298.15 K (Hartree): -382.809157
Free energy at 298.15 K (Hartree): -382.852503
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1402.8679055261
Atomization energy at 298.15 K (kcal/mol): -1410.851075024
Atomization enthalpy at 298.15 K (kcal/mol): -1419.14925404
Atomization free energy at 298.15 K (kcal/mol): -1305.986163507