Molecule SMILES: CC1C2CC3N1C23C#C
Rotational constants A, B, C (GHz): 3.76513, 1.26853, 1.15806
Dipole moment mu (Debye): 1.8155
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1120.2449
Zero-point vibrational energy (Hartree): 0.147332
Internal energy at 0 K (Hartree): -364.717291
Internal energy at 298.15 K (Hartree): -364.709363
Enthalpy at 298.15 K (Hartree): -364.708419
Free energy at 298.15 K (Hartree): -364.749437
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1792.665828673
Atomization energy at 298.15 K (kcal/mol): -1803.6899067851
Atomization enthalpy at 298.15 K (kcal/mol): -1813.765818798
Atomization free energy at 298.15 K (kcal/mol): -1670.2162324491