Molecule SMILES: CN1C2C3CC3C12C#C
Rotational constants A, B, C (GHz): 2.67533, 1.52708, 1.20255
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1088.2664
Zero-point vibrational energy (Hartree): 0.145625
Internal energy at 0 K (Hartree): -364.67527
Internal energy at 298.15 K (Hartree): -364.6669
Enthalpy at 298.15 K (Hartree): -364.665956
Free energy at 298.15 K (Hartree): -364.707771
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1766.297272984
Atomization energy at 298.15 K (kcal/mol): -1777.043992118
Atomization enthalpy at 298.15 K (kcal/mol): -1787.119904131
Atomization free energy at 298.15 K (kcal/mol): -1644.070442455