Molecule SMILES: CCC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.3042, 1.49177, 1.13104
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1169.9652
Zero-point vibrational energy (Hartree): 0.169829
Internal energy at 0 K (Hartree): -365.934724
Internal energy at 298.15 K (Hartree): -365.925704
Enthalpy at 298.15 K (Hartree): -365.92476
Free energy at 298.15 K (Hartree): -365.968067
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1928.7643731561
Atomization energy at 298.15 K (kcal/mol): -1940.8803169281
Atomization enthalpy at 298.15 K (kcal/mol): -1952.142220951
Atomization free energy at 298.15 K (kcal/mol): -1793.6949434331