Molecule SMILES: Cn1c(ncn1)CC#C
Rotational constants A, B, C (GHz): 3.16086, 1.28726, 1.02065
Dipole moment mu (Debye): 2.9876
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1155.211
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -396.923116
Internal energy at 298.15 K (Hartree): -396.914563
Enthalpy at 298.15 K (Hartree): -396.913619
Free energy at 298.15 K (Hartree): -396.956966
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1624.61452591
Atomization energy at 298.15 K (kcal/mol): -1633.468050391
Atomization enthalpy at 298.15 K (kcal/mol): -1642.357970394
Atomization free energy at 298.15 K (kcal/mol): -1515.988952956