Molecule SMILES: CC1CC11N=CNC1=O
Rotational constants A, B, C (GHz): 2.74398, 1.55069, 1.17134
Dipole moment mu (Debye): 2.0661
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1072.9064
Zero-point vibrational energy (Hartree): 0.137077
Internal energy at 0 K (Hartree): -418.055134
Internal energy at 298.15 K (Hartree): -418.047102
Enthalpy at 298.15 K (Hartree): -418.046157
Free energy at 298.15 K (Hartree): -418.087642
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1719.3853276531
Atomization energy at 298.15 K (kcal/mol): -1729.454337067
Atomization enthalpy at 298.15 K (kcal/mol): -1738.936625566
Atomization free energy at 298.15 K (kcal/mol): -1603.2842399821