Molecule SMILES: N#CC1NC2C=CCC12
Rotational constants A, B, C (GHz): 2.94779, 1.47482, 1.21742
Dipole moment mu (Debye): 4.5927
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1043.7295
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -380.867567
Internal energy at 298.15 K (Hartree): -380.860184
Enthalpy at 298.15 K (Hartree): -380.85924
Free energy at 298.15 K (Hartree): -380.900088
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1738.361199813
Atomization energy at 298.15 K (kcal/mol): -1748.838090077
Atomization enthalpy at 298.15 K (kcal/mol): -1758.321006085
Atomization free energy at 298.15 K (kcal/mol): -1622.524293431