Molecule SMILES: CCC1(C)C(C#C)N1C
Rotational constants A, B, C (GHz): 2.144, 1.21637, 1.17099
Dipole moment mu (Debye): 1.0682
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1274.3153
Zero-point vibrational energy (Hartree): 0.190649
Internal energy at 0 K (Hartree): -367.156939
Internal energy at 298.15 K (Hartree): -367.146241
Enthalpy at 298.15 K (Hartree): -367.145296
Free energy at 298.15 K (Hartree): -367.191985
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2067.8636656771
Atomization energy at 298.15 K (kcal/mol): -2080.7037548351
Atomization enthalpy at 298.15 K (kcal/mol): -2093.151023359
Atomization free energy at 298.15 K (kcal/mol): -1920.4919220091