Molecule SMILES: CC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 3.13774, 1.95794, 1.52991
Dipole moment mu (Debye): 2.0775
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 884.913
Zero-point vibrational energy (Hartree): 0.141607
Internal energy at 0 K (Hartree): -326.645651
Internal energy at 298.15 K (Hartree): -326.637931
Enthalpy at 298.15 K (Hartree): -326.636987
Free energy at 298.15 K (Hartree): -326.677372
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1651.559134861
Atomization energy at 298.15 K (kcal/mol): -1661.824554592
Atomization enthalpy at 298.15 K (kcal/mol): -1671.308098109
Atomization free energy at 298.15 K (kcal/mol): -1537.969965717