Molecule SMILES: CC#CCN1CC1C#C
Rotational constants A, B, C (GHz): 2.27164, 1.1638, 0.92501
Dipole moment mu (Debye): 1.4735
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1346.3851
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -364.715158
Internal energy at 298.15 K (Hartree): -364.705073
Enthalpy at 298.15 K (Hartree): -364.704129
Free energy at 298.15 K (Hartree): -364.751481
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1791.327351976
Atomization energy at 298.15 K (kcal/mol): -1800.9978931751
Atomization enthalpy at 298.15 K (kcal/mol): -1811.073805188
Atomization free energy at 298.15 K (kcal/mol): -1671.4988608451