Molecule SMILES: N#CC1=C2CC3C2N3C1
Rotational constants A, B, C (GHz): 3.80313, 1.50876, 1.2504
Dipole moment mu (Debye): 3.8069
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1458
Electronic spatial extent r2 (Bohr^2): 968.8155
Zero-point vibrational energy (Hartree): 0.113722
Internal energy at 0 K (Hartree): -379.561669
Internal energy at 298.15 K (Hartree): -379.554952
Enthalpy at 298.15 K (Hartree): -379.554008
Free energy at 298.15 K (Hartree): -379.592759
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1546.750071645
Atomization energy at 298.15 K (kcal/mol): -1555.8677774151
Atomization enthalpy at 298.15 K (kcal/mol): -1564.164701413
Atomization free energy at 298.15 K (kcal/mol): -1443.386161656