Molecule SMILES: CC1CN2C1=NCC2=O
Rotational constants A, B, C (GHz): 3.40324, 1.34047, 1.03886
Dipole moment mu (Debye): 3.7008
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1146.6296
Zero-point vibrational energy (Hartree): 0.137073
Internal energy at 0 K (Hartree): -418.031986
Internal energy at 298.15 K (Hartree): -418.023991
Enthalpy at 298.15 K (Hartree): -418.023046
Free energy at 298.15 K (Hartree): -418.065118
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1704.859749321
Atomization energy at 298.15 K (kcal/mol): -1714.9519765681
Atomization enthalpy at 298.15 K (kcal/mol): -1724.434265067
Atomization free energy at 298.15 K (kcal/mol): -1589.150227266