Molecule SMILES: CC12N=CNC1CC2=O
Rotational constants A, B, C (GHz): 2.52375, 1.71213, 1.42969
Dipole moment mu (Debye): 5.005
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 975.803
Zero-point vibrational energy (Hartree): 0.136035
Internal energy at 0 K (Hartree): -418.029073
Internal energy at 298.15 K (Hartree): -418.021044
Enthalpy at 298.15 K (Hartree): -418.0201
Free energy at 298.15 K (Hartree): -418.061628
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1703.031815604
Atomization energy at 298.15 K (kcal/mol): -1713.1027075451
Atomization enthalpy at 298.15 K (kcal/mol): -1722.585623553
Atomization free energy at 298.15 K (kcal/mol): -1586.960220856