Molecule SMILES: N#CCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.07206, 1.10637, 0.99036
Dipole moment mu (Debye): 4.6321
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1198.1305
Zero-point vibrational energy (Hartree): 0.137307
Internal energy at 0 K (Hartree): -380.866678
Internal energy at 298.15 K (Hartree): -380.858915
Enthalpy at 298.15 K (Hartree): -380.85797
Free energy at 298.15 K (Hartree): -380.899424
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1737.803344312
Atomization energy at 298.15 K (kcal/mol): -1748.0417811561
Atomization enthalpy at 298.15 K (kcal/mol): -1757.524069655
Atomization free energy at 298.15 K (kcal/mol): -1622.107627455