Molecule SMILES: COC(CO)CCCO
Rotational constants A, B, C (GHz): 2.6201, 0.70962, 0.60353
Dipole moment mu (Debye): 1.0065
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1894.0608
Zero-point vibrational energy (Hartree): 0.203269
Internal energy at 0 K (Hartree): -462.54269
Internal energy at 298.15 K (Hartree): -462.531217
Enthalpy at 298.15 K (Hartree): -462.530272
Free energy at 298.15 K (Hartree): -462.580458
Heat capacity at 298.15 K (cal/mol K): 39.949
Atomization energy at 0 K (kcal/mol): -2048.5025029911
Atomization energy at 298.15 K (kcal/mol): -2061.7435704
Atomization enthalpy at 298.15 K (kcal/mol): -2074.783834929
Atomization free energy at 298.15 K (kcal/mol): -1895.6933938381