Molecule SMILES: CC(=O)CCOC=O
Rotational constants A, B, C (GHz): 7.04507, 0.75262, 0.70962
Dipole moment mu (Debye): 3.6149
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1523.2379
Zero-point vibrational energy (Hartree): 0.126949
Internal energy at 0 K (Hartree): -420.92046
Internal energy at 298.15 K (Hartree): -420.9111
Enthalpy at 298.15 K (Hartree): -420.910156
Free energy at 298.15 K (Hartree): -420.95688
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1562.9234886111
Atomization energy at 298.15 K (kcal/mol): -1571.26998582
Atomization enthalpy at 298.15 K (kcal/mol): -1580.160533332
Atomization free energy at 298.15 K (kcal/mol): -1458.508501047