Molecule SMILES: CC1C2N1CC=C2C#C
Rotational constants A, B, C (GHz): 2.95299, 1.25103, 0.94258
Dipole moment mu (Debye): 1.0342
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1257.7262
Zero-point vibrational energy (Hartree): 0.147051
Internal energy at 0 K (Hartree): -364.769636
Internal energy at 298.15 K (Hartree): -364.761296
Enthalpy at 298.15 K (Hartree): -364.760352
Free energy at 298.15 K (Hartree): -364.802318
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1825.512787278
Atomization energy at 298.15 K (kcal/mol): -1836.2783316821
Atomization enthalpy at 298.15 K (kcal/mol): -1846.354243695
Atomization free energy at 298.15 K (kcal/mol): -1703.399535878