Molecule SMILES: C#CC12CN1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.32326, 1.12191, 1.0384
Dipole moment mu (Debye): 1.5665
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1194.7923
Zero-point vibrational energy (Hartree): 0.146497
Internal energy at 0 K (Hartree): -364.717175
Internal energy at 298.15 K (Hartree): -364.709074
Enthalpy at 298.15 K (Hartree): -364.70813
Free energy at 298.15 K (Hartree): -364.749518
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1792.593037629
Atomization energy at 298.15 K (kcal/mol): -1803.508556684
Atomization enthalpy at 298.15 K (kcal/mol): -1813.584468697
Atomization free energy at 298.15 K (kcal/mol): -1670.2670606781