Molecule SMILES: CC1=C(N=CO1)C1CN1
Rotational constants A, B, C (GHz): 3.11138, 1.30328, 0.98931
Dipole moment mu (Debye): 2.4136
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1189.0363
Zero-point vibrational energy (Hartree): 0.137586
Internal energy at 0 K (Hartree): -418.0211
Internal energy at 298.15 K (Hartree): -418.013041
Enthalpy at 298.15 K (Hartree): -418.012096
Free energy at 298.15 K (Hartree): -418.054313
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1698.028686347
Atomization energy at 298.15 K (kcal/mol): -1708.080753018
Atomization enthalpy at 298.15 K (kcal/mol): -1717.563041517
Atomization free energy at 298.15 K (kcal/mol): -1582.369992521