Molecule SMILES: CCc1cocc1CO
Rotational constants A, B, C (GHz): 1.99383, 1.43842, 0.89102
Dipole moment mu (Debye): 2.2742
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1316.9658
Zero-point vibrational energy (Hartree): 0.158847
Internal energy at 0 K (Hartree): -423.05112
Internal energy at 298.15 K (Hartree): -423.041753
Enthalpy at 298.15 K (Hartree): -423.040809
Free energy at 298.15 K (Hartree): -423.086021
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1877.3989964521
Atomization energy at 298.15 K (kcal/mol): -1888.4080143481
Atomization enthalpy at 298.15 K (kcal/mol): -1899.0769223661
Atomization free energy at 298.15 K (kcal/mol): -1749.788766212