Molecule SMILES: C1CC1C(=O)NC=N
Rotational constants A, B, C (GHz): 6.68996, 1.01835, 0.94931
Dipole moment mu (Debye): 1.8999
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1219.1262
Zero-point vibrational energy (Hartree): 0.131532
Internal energy at 0 K (Hartree): -379.951355
Internal energy at 298.15 K (Hartree): -379.943416
Enthalpy at 298.15 K (Hartree): -379.942472
Free energy at 298.15 K (Hartree): -379.984236
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1558.11112209
Atomization energy at 298.15 K (kcal/mol): -1567.349309588
Atomization enthalpy at 298.15 K (kcal/mol): -1576.2398571
Atomization free energy at 298.15 K (kcal/mol): -1451.371213681