Molecule SMILES: C1CC1CN=C(C=O)N
Rotational constants A, B, C (GHz): 4.47844, 0.79642, 0.72124
Dipole moment mu (Debye): 2.894
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1564.0909
Zero-point vibrational energy (Hartree): 0.158614
Internal energy at 0 K (Hartree): -419.205551
Internal energy at 298.15 K (Hartree): -419.196122
Enthalpy at 298.15 K (Hartree): -419.195178
Free energy at 298.15 K (Hartree): -419.240588
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1813.430728992
Atomization energy at 298.15 K (kcal/mol): -1824.400213821
Atomization enthalpy at 298.15 K (kcal/mol): -1835.069121839
Atomization free energy at 298.15 K (kcal/mol): -1685.54564981