Molecule SMILES: CC1=C(COC1=N)C=O
Rotational constants A, B, C (GHz): 3.07284, 1.27606, 0.9118
Dipole moment mu (Debye): 0.9196
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1212.9043
Zero-point vibrational energy (Hartree): 0.123817
Internal energy at 0 K (Hartree): -437.931085
Internal energy at 298.15 K (Hartree): -437.922572
Enthalpy at 298.15 K (Hartree): -437.921627
Free energy at 298.15 K (Hartree): -437.964589
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1653.8144022071
Atomization energy at 298.15 K (kcal/mol): -1662.693027048
Atomization enthalpy at 298.15 K (kcal/mol): -1671.582319542
Atomization free energy at 298.15 K (kcal/mol): -1545.075877633