Molecule SMILES: CC1N=C(C#C)N2CC12
Rotational constants A, B, C (GHz): 3.43256, 1.28643, 1.04811
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1158.0508
Zero-point vibrational energy (Hartree): 0.135833
Internal energy at 0 K (Hartree): -380.822075
Internal energy at 298.15 K (Hartree): -380.813982
Enthalpy at 298.15 K (Hartree): -380.813038
Free energy at 298.15 K (Hartree): -380.854552
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1709.814560385
Atomization energy at 298.15 K (kcal/mol): -1719.8459192591
Atomization enthalpy at 298.15 K (kcal/mol): -1729.328835267
Atomization free energy at 298.15 K (kcal/mol): -1593.9500436071