Molecule SMILES: CCN1C(C#C)C1(C)C
Rotational constants A, B, C (GHz): 1.85417, 1.44802, 1.04379
Dipole moment mu (Debye): 0.998
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1306.7818
Zero-point vibrational energy (Hartree): 0.190317
Internal energy at 0 K (Hartree): -367.162448
Internal energy at 298.15 K (Hartree): -367.151688
Enthalpy at 298.15 K (Hartree): -367.150744
Free energy at 298.15 K (Hartree): -367.197739
Heat capacity at 298.15 K (cal/mol K): 39.977
Atomization energy at 0 K (kcal/mol): -2071.320612758
Atomization energy at 298.15 K (kcal/mol): -2084.121796358
Atomization enthalpy at 298.15 K (kcal/mol): -2096.569692391
Atomization free energy at 298.15 K (kcal/mol): -1924.102608795