Molecule SMILES: CC1COCC=C1CO
Rotational constants A, B, C (GHz): 2.29693, 1.34874, 0.89598
Dipole moment mu (Debye): 2.5323
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1319.769
Zero-point vibrational energy (Hartree): 0.182599
Internal energy at 0 K (Hartree): -424.226539
Internal energy at 298.15 K (Hartree): -424.217224
Enthalpy at 298.15 K (Hartree): -424.21628
Free energy at 298.15 K (Hartree): -424.260564
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1987.1333778091
Atomization energy at 298.15 K (kcal/mol): -1999.952131661
Atomization enthalpy at 298.15 K (kcal/mol): -2011.807031689
Atomization free energy at 298.15 K (kcal/mol): -1845.602487913