Molecule SMILES: CC1CN1C1COC1=O
Rotational constants A, B, C (GHz): 2.87214, 1.3399, 1.09484
Dipole moment mu (Debye): 2.7233
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1143.6342
Zero-point vibrational energy (Hartree): 0.147573
Internal energy at 0 K (Hartree): -439.075087
Internal energy at 298.15 K (Hartree): -439.066709
Enthalpy at 298.15 K (Hartree): -439.065765
Free energy at 298.15 K (Hartree): -439.108394
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1743.834333311
Atomization energy at 298.15 K (kcal/mol): -1754.5747773551
Atomization enthalpy at 298.15 K (kcal/mol): -1764.650689368
Atomization free energy at 298.15 K (kcal/mol): -1621.601227692