Molecule SMILES: CC1COC1C(N)=O
Rotational constants A, B, C (GHz): 3.0008, 1.88637, 1.43211
Dipole moment mu (Debye): 2.6686
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 913.2487
Zero-point vibrational energy (Hartree): 0.142037
Internal energy at 0 K (Hartree): -401.019483
Internal energy at 298.15 K (Hartree): -401.011134
Enthalpy at 298.15 K (Hartree): -401.01019
Free energy at 298.15 K (Hartree): -401.052783
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1612.7903738231
Atomization energy at 298.15 K (kcal/mol): -1622.6598353751
Atomization enthalpy at 298.15 K (kcal/mol): -1632.143378892
Atomization free energy at 298.15 K (kcal/mol): -1499.679994046