Molecule SMILES: O=CC12NCC1C2C#N
Rotational constants A, B, C (GHz): 2.66238, 1.40531, 1.11698
Dipole moment mu (Debye): 4.7856
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1082.1769
Zero-point vibrational energy (Hartree): 0.112307
Internal energy at 0 K (Hartree): -416.775818
Internal energy at 298.15 K (Hartree): -416.767778
Enthalpy at 298.15 K (Hartree): -416.766834
Free energy at 298.15 K (Hartree): -416.808765
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1544.4546437231
Atomization energy at 298.15 K (kcal/mol): -1552.741527577
Atomization enthalpy at 298.15 K (kcal/mol): -1561.038451575
Atomization free energy at 298.15 K (kcal/mol): -1441.999994275