Molecule SMILES: CCC1(CN1C)C#C
Rotational constants A, B, C (GHz): 2.46893, 1.8814, 1.33458
Dipole moment mu (Debye): 1.5214
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1016.5293
Zero-point vibrational energy (Hartree): 0.162675
Internal energy at 0 K (Hartree): -327.862682
Internal energy at 298.15 K (Hartree): -327.853478
Enthalpy at 298.15 K (Hartree): -327.852534
Free energy at 298.15 K (Hartree): -327.895947
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1787.405420726
Atomization energy at 298.15 K (kcal/mol): -1798.516722589
Atomization enthalpy at 298.15 K (kcal/mol): -1809.186258116
Atomization free energy at 298.15 K (kcal/mol): -1661.414163706