Molecule SMILES: CC1COCC1OC=O
Rotational constants A, B, C (GHz): 2.77356, 1.12821, 0.89621
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1308.8166
Zero-point vibrational energy (Hartree): 0.1585
Internal energy at 0 K (Hartree): -460.190183
Internal energy at 298.15 K (Hartree): -460.180983
Enthalpy at 298.15 K (Hartree): -460.180039
Free energy at 298.15 K (Hartree): -460.225856
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1827.9864277561
Atomization energy at 298.15 K (kcal/mol): -1839.0996121461
Atomization enthalpy at 298.15 K (kcal/mol): -1849.768520164
Atomization free energy at 298.15 K (kcal/mol): -1700.6046107921