Molecule SMILES: CC1C2N1C=NCC2=O
Rotational constants A, B, C (GHz): 2.5198, 1.60763, 1.08076
Dipole moment mu (Debye): 2.6585
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1112.5353
Zero-point vibrational energy (Hartree): 0.136239
Internal energy at 0 K (Hartree): -418.008317
Internal energy at 298.15 K (Hartree): -418.00027
Enthalpy at 298.15 K (Hartree): -417.999326
Free energy at 298.15 K (Hartree): -418.041478
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1690.0072388
Atomization energy at 298.15 K (kcal/mol): -1700.066835579
Atomization enthalpy at 298.15 K (kcal/mol): -1709.549751587
Atomization free energy at 298.15 K (kcal/mol): -1574.315914506