Molecule SMILES: CCC#CC1CN1
Rotational constants A, B, C (GHz): 10.21097, 1.001, 0.97355
Dipole moment mu (Debye): 1.9313
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1218.5007
Zero-point vibrational energy (Hartree): 0.136611
Internal energy at 0 K (Hartree): -288.589622
Internal energy at 298.15 K (Hartree): -288.58162
Enthalpy at 298.15 K (Hartree): -288.580676
Free energy at 298.15 K (Hartree): -288.624359
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1520.2484840481
Atomization energy at 298.15 K (kcal/mol): -1529.447765988
Atomization enthalpy at 298.15 K (kcal/mol): -1538.338941009
Atomization free energy at 298.15 K (kcal/mol): -1417.6790004531