Molecule SMILES: CC(CCC#C)N1CC1
Rotational constants A, B, C (GHz): 3.35892, 0.77476, 0.69413
Dipole moment mu (Debye): 1.9289
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1691.0859
Zero-point vibrational energy (Hartree): 0.191822
Internal energy at 0 K (Hartree): -367.148683
Internal energy at 298.15 K (Hartree): -367.138353
Enthalpy at 298.15 K (Hartree): -367.137408
Free energy at 298.15 K (Hartree): -367.184784
Heat capacity at 298.15 K (cal/mol K): 38.035
Atomization energy at 0 K (kcal/mol): -2062.6829513731
Atomization energy at 298.15 K (kcal/mol): -2075.7539638431
Atomization enthalpy at 298.15 K (kcal/mol): -2088.201232367
Atomization free energy at 298.15 K (kcal/mol): -1915.9732297001