Molecule SMILES: N#CCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.76673, 0.9548, 0.87689
Dipole moment mu (Debye): 3.6442
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1303.9851
Zero-point vibrational energy (Hartree): 0.137677
Internal energy at 0 K (Hartree): -380.868636
Internal energy at 298.15 K (Hartree): -380.860872
Enthalpy at 298.15 K (Hartree): -380.859928
Free energy at 298.15 K (Hartree): -380.901567
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1739.032006934
Atomization energy at 298.15 K (kcal/mol): -1749.269816269
Atomization enthalpy at 298.15 K (kcal/mol): -1758.752732277
Atomization free energy at 298.15 K (kcal/mol): -1623.452379242