Molecule SMILES: C#CC1C2CC1N2C
Rotational constants A, B, C (GHz): 6.92969, 1.31046, 1.26604
Dipole moment mu (Debye): 1.1176
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 996.3149
Zero-point vibrational energy (Hartree): 0.141449
Internal energy at 0 K (Hartree): -326.60879
Internal energy at 298.15 K (Hartree): -326.6014
Enthalpy at 298.15 K (Hartree): -326.600456
Free energy at 298.15 K (Hartree): -326.639993
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1628.428525612
Atomization energy at 298.15 K (kcal/mol): -1638.9010233131
Atomization enthalpy at 298.15 K (kcal/mol): -1648.38456683
Atomization free energy at 298.15 K (kcal/mol): -1514.5143068061