Molecule SMILES: CC(=O)N1C2CC2C1=N
Rotational constants A, B, C (GHz): 2.58415, 1.61147, 1.08158
Dipole moment mu (Debye): 0.8519
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1104.289
Zero-point vibrational energy (Hartree): 0.13559
Internal energy at 0 K (Hartree): -418.009367
Internal energy at 298.15 K (Hartree): -418.001042
Enthalpy at 298.15 K (Hartree): -418.000098
Free energy at 298.15 K (Hartree): -418.04263
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1690.66612325
Atomization energy at 298.15 K (kcal/mol): -1700.551272527
Atomization enthalpy at 298.15 K (kcal/mol): -1710.034188535
Atomization free energy at 298.15 K (kcal/mol): -1575.038804874