Molecule SMILES: CC1N(C)C1(C#C)C#C
Rotational constants A, B, C (GHz): 2.02951, 1.42878, 1.20009
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1171.6731
Zero-point vibrational energy (Hartree): 0.142973
Internal energy at 0 K (Hartree): -364.709775
Internal energy at 298.15 K (Hartree): -364.699632
Enthalpy at 298.15 K (Hartree): -364.698688
Free energy at 298.15 K (Hartree): -364.744201
Heat capacity at 298.15 K (cal/mol K): 37.462
Atomization energy at 0 K (kcal/mol): -1787.949471029
Atomization energy at 298.15 K (kcal/mol): -1797.5836167061
Atomization enthalpy at 298.15 K (kcal/mol): -1807.659528719
Atomization free energy at 298.15 K (kcal/mol): -1666.930595325