Molecule SMILES: O=C1N2CC3C2C13C#N
Rotational constants A, B, C (GHz): 3.03252, 1.66374, 1.23768
Dipole moment mu (Debye): 4.9455
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 951.7467
Zero-point vibrational energy (Hartree): 0.090006
Internal energy at 0 K (Hartree): -415.563302
Internal energy at 298.15 K (Hartree): -415.55653
Enthalpy at 298.15 K (Hartree): -415.555586
Free energy at 298.15 K (Hartree): -415.594682
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1411.4415609931
Atomization energy at 298.15 K (kcal/mol): -1418.7470207711
Atomization enthalpy at 298.15 K (kcal/mol): -1425.857952759
Atomization free energy at 298.15 K (kcal/mol): -1321.374566714