Molecule SMILES: N#CC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.93591, 1.15754, 0.97228
Dipole moment mu (Debye): 5.1452
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1184.4086
Zero-point vibrational energy (Hartree): 0.138735
Internal energy at 0 K (Hartree): -380.867484
Internal energy at 298.15 K (Hartree): -380.859988
Enthalpy at 298.15 K (Hartree): -380.859044
Free energy at 298.15 K (Hartree): -380.899686
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1738.309116566
Atomization energy at 298.15 K (kcal/mol): -1748.715098313
Atomization enthalpy at 298.15 K (kcal/mol): -1758.198014321
Atomization free energy at 298.15 K (kcal/mol): -1622.272034813