Molecule SMILES: CC1(COC=O)CCO1
Rotational constants A, B, C (GHz): 3.06027, 1.04441, 0.94831
Dipole moment mu (Debye): 5.386
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1305.4253
Zero-point vibrational energy (Hartree): 0.157224
Internal energy at 0 K (Hartree): -460.170384
Internal energy at 298.15 K (Hartree): -460.160964
Enthalpy at 298.15 K (Hartree): -460.16002
Free energy at 298.15 K (Hartree): -460.20553
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1815.5623770651
Atomization energy at 298.15 K (kcal/mol): -1826.537509475
Atomization enthalpy at 298.15 K (kcal/mol): -1837.206417493
Atomization free energy at 298.15 K (kcal/mol): -1687.849862858