Molecule SMILES: CC12C=CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.35795, 1.67646, 1.38812
Dipole moment mu (Debye): 4.1915
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 942.6067
Zero-point vibrational energy (Hartree): 0.124495
Internal energy at 0 K (Hartree): -400.726262
Internal energy at 298.15 K (Hartree): -400.719194
Enthalpy at 298.15 K (Hartree): -400.71825
Free energy at 298.15 K (Hartree): -400.7574
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1661.9619790631
Atomization energy at 298.15 K (kcal/mol): -1671.7479819181
Atomization enthalpy at 298.15 K (kcal/mol): -1680.637901921
Atomization free energy at 298.15 K (kcal/mol): -1551.9947918671