Molecule SMILES: CC1C2C3CN2C13C#C
Rotational constants A, B, C (GHz): 2.25169, 1.90982, 1.22884
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1053.0271
Zero-point vibrational energy (Hartree): 0.146749
Internal energy at 0 K (Hartree): -364.682449
Internal energy at 298.15 K (Hartree): -364.674522
Enthalpy at 298.15 K (Hartree): -364.673577
Free energy at 298.15 K (Hartree): -364.714559
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1770.8021600951
Atomization energy at 298.15 K (kcal/mol): -1781.8268657161
Atomization enthalpy at 298.15 K (kcal/mol): -1791.90215022
Atomization free energy at 298.15 K (kcal/mol): -1648.3299735471