Molecule SMILES: OC12COCC1C2C=O
Rotational constants A, B, C (GHz): 2.26334, 1.49937, 1.1751
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1088.9658
Zero-point vibrational energy (Hartree): 0.135555
Internal energy at 0 K (Hartree): -458.95217
Internal energy at 298.15 K (Hartree): -458.944017
Enthalpy at 298.15 K (Hartree): -458.943073
Free energy at 298.15 K (Hartree): -458.984878
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1678.9737480531
Atomization energy at 298.15 K (kcal/mol): -1688.966828878
Atomization enthalpy at 298.15 K (kcal/mol): -1698.449744886
Atomization free energy at 298.15 K (kcal/mol): -1563.102328676