Molecule SMILES: CC1=CCC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.22568, 1.80266, 1.00841
Dipole moment mu (Debye): 5.156
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1143.781
Zero-point vibrational energy (Hartree): 0.13591
Internal energy at 0 K (Hartree): -418.056154
Internal energy at 298.15 K (Hartree): -418.047646
Enthalpy at 298.15 K (Hartree): -418.046702
Free energy at 298.15 K (Hartree): -418.089529
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1720.0253868331
Atomization energy at 298.15 K (kcal/mol): -1729.795701963
Atomization enthalpy at 298.15 K (kcal/mol): -1739.278617971
Atomization free energy at 298.15 K (kcal/mol): -1604.4683494651