Molecule SMILES: CC1C2C3C1C(C#C)N23
Rotational constants A, B, C (GHz): 3.00025, 1.4774, 1.20158
Dipole moment mu (Debye): 1.9054
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1077.3803
Zero-point vibrational energy (Hartree): 0.147325
Internal energy at 0 K (Hartree): -364.7088
Internal energy at 298.15 K (Hartree): -364.701011
Enthalpy at 298.15 K (Hartree): -364.700067
Free energy at 298.15 K (Hartree): -364.740786
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1787.3376497541
Atomization energy at 298.15 K (kcal/mol): -1798.4489516171
Atomization enthalpy at 298.15 K (kcal/mol): -1808.52486363
Atomization free energy at 298.15 K (kcal/mol): -1664.7876520901