Molecule SMILES: COC(=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.56369, 1.03872, 0.85065
Dipole moment mu (Debye): 4.0163
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1306.7719
Zero-point vibrational energy (Hartree): 0.125616
Internal energy at 0 K (Hartree): -437.959231
Internal energy at 298.15 K (Hartree): -437.95093
Enthalpy at 298.15 K (Hartree): -437.949986
Free energy at 298.15 K (Hartree): -437.992736
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1671.4762705211
Atomization energy at 298.15 K (kcal/mol): -1680.48792727
Atomization enthalpy at 298.15 K (kcal/mol): -1689.377847273
Atomization free energy at 298.15 K (kcal/mol): -1562.738373456