Molecule SMILES: N#CC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.51516, 1.40735, 1.25578
Dipole moment mu (Debye): 2.7671
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 950.3573
Zero-point vibrational energy (Hartree): 0.103419
Internal energy at 0 K (Hartree): -395.691563
Internal energy at 298.15 K (Hartree): -395.685248
Enthalpy at 298.15 K (Hartree): -395.684304
Free energy at 298.15 K (Hartree): -395.722345
Heat capacity at 298.15 K (cal/mol K): 24.728
Atomization energy at 0 K (kcal/mol): -1479.655554347
Atomization energy at 298.15 K (kcal/mol): -1488.1363384821
Atomization enthalpy at 298.15 K (kcal/mol): -1495.840266475
Atomization free energy at 298.15 K (kcal/mol): -1382.4757455531