Molecule SMILES: C1CN1C2(COC2)C=O
Rotational constants A, B, C (GHz): 2.65197, 1.41779, 1.16236
Dipole moment mu (Debye): 0.5716
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1105.8183
Zero-point vibrational energy (Hartree): 0.146443
Internal energy at 0 K (Hartree): -439.024094
Internal energy at 298.15 K (Hartree): -439.015586
Enthalpy at 298.15 K (Hartree): -439.014642
Free energy at 298.15 K (Hartree): -439.057693
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1711.8357668741
Atomization energy at 298.15 K (kcal/mol): -1722.494634748
Atomization enthalpy at 298.15 K (kcal/mol): -1732.570546761
Atomization free energy at 298.15 K (kcal/mol): -1589.785893883