Molecule SMILES: CCOC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.3682, 1.21679, 0.95594
Dipole moment mu (Debye): 2.6607
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1340.5611
Zero-point vibrational energy (Hartree): 0.180118
Internal energy at 0 K (Hartree): -424.219699
Internal energy at 298.15 K (Hartree): -424.209889
Enthalpy at 298.15 K (Hartree): -424.208945
Free energy at 298.15 K (Hartree): -424.254812
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1982.8412162491
Atomization energy at 298.15 K (kcal/mol): -1995.349353146
Atomization enthalpy at 298.15 K (kcal/mol): -2007.204253174
Atomization free energy at 298.15 K (kcal/mol): -1841.9930561451