Molecule SMILES: CC1(C)NC1CC#C
Rotational constants A, B, C (GHz): 4.86021, 1.06592, 0.98756
Dipole moment mu (Debye): 1.843
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1241.7256
Zero-point vibrational energy (Hartree): 0.162995
Internal energy at 0 K (Hartree): -327.876771
Internal energy at 298.15 K (Hartree): -327.867498
Enthalpy at 298.15 K (Hartree): -327.866554
Free energy at 298.15 K (Hartree): -327.910611
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1796.246395027
Atomization energy at 298.15 K (kcal/mol): -1807.314398769
Atomization enthalpy at 298.15 K (kcal/mol): -1817.983934296
Atomization free energy at 298.15 K (kcal/mol): -1670.6159556821