Molecule SMILES: CC(O)C1=NOC=C1C
Rotational constants A, B, C (GHz): 2.45195, 1.40144, 1.00185
Dipole moment mu (Debye): 3.5982
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1206.9299
Zero-point vibrational energy (Hartree): 0.1463
Internal energy at 0 K (Hartree): -439.087348
Internal energy at 298.15 K (Hartree): -439.078036
Enthalpy at 298.15 K (Hartree): -439.077092
Free energy at 298.15 K (Hartree): -439.121969
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1751.5282211601
Atomization energy at 298.15 K (kcal/mol): -1761.682571798
Atomization enthalpy at 298.15 K (kcal/mol): -1771.758483811
Atomization free energy at 298.15 K (kcal/mol): -1630.119662367