Molecule SMILES: CC1=CCC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.05496, 1.36988, 0.95675
Dipole moment mu (Debye): 1.5158
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1189.2975
Zero-point vibrational energy (Hartree): 0.137491
Internal energy at 0 K (Hartree): -418.081166
Internal energy at 298.15 K (Hartree): -418.072955
Enthalpy at 298.15 K (Hartree): -418.07201
Free energy at 298.15 K (Hartree): -418.11422
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1735.7206419411
Atomization energy at 298.15 K (kcal/mol): -1745.677327244
Atomization enthalpy at 298.15 K (kcal/mol): -1755.159615743
Atomization free energy at 298.15 K (kcal/mol): -1619.9621741841