Molecule SMILES: CC1C2OC1(C=O)C2C
Rotational constants A, B, C (GHz): 2.00349, 1.60971, 1.1817
Dipole moment mu (Debye): 4.274
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1148.153
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -422.966091
Internal energy at 298.15 K (Hartree): -422.957028
Enthalpy at 298.15 K (Hartree): -422.956084
Free energy at 298.15 K (Hartree): -422.999858
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1824.0425336911
Atomization energy at 298.15 K (kcal/mol): -1835.242314323
Atomization enthalpy at 298.15 K (kcal/mol): -1845.911222341
Atomization free energy at 298.15 K (kcal/mol): -1695.720708245