Molecule SMILES: C#CC12CN1C1CC21
Rotational constants A, B, C (GHz): 4.94352, 1.72125, 1.51803
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 846.8849
Zero-point vibrational energy (Hartree): 0.118082
Internal energy at 0 K (Hartree): -325.398727
Internal energy at 298.15 K (Hartree): -325.392013
Enthalpy at 298.15 K (Hartree): -325.391069
Free energy at 298.15 K (Hartree): -325.429209
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1496.954722459
Atomization energy at 298.15 K (kcal/mol): -1506.0743107561
Atomization enthalpy at 298.15 K (kcal/mol): -1514.371862263
Atomization free energy at 298.15 K (kcal/mol): -1395.9590314361