Molecule SMILES: CN1C2C3C1CC23C#C
Rotational constants A, B, C (GHz): 3.65376, 1.25542, 1.20041
Dipole moment mu (Debye): 0.603
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1105.9331
Zero-point vibrational energy (Hartree): 0.146965
Internal energy at 0 K (Hartree): -364.708086
Internal energy at 298.15 K (Hartree): -364.700175
Enthalpy at 298.15 K (Hartree): -364.699231
Free energy at 298.15 K (Hartree): -364.740133
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1786.889608328
Atomization energy at 298.15 K (kcal/mol): -1797.9243540931
Atomization enthalpy at 298.15 K (kcal/mol): -1808.000266106
Atomization free energy at 298.15 K (kcal/mol): -1664.377888713