Molecule SMILES: CC(C#C)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.04871, 1.38332, 1.13394
Dipole moment mu (Debye): 1.1792
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1246.9515
Zero-point vibrational energy (Hartree): 0.190688
Internal energy at 0 K (Hartree): -367.153047
Internal energy at 298.15 K (Hartree): -367.142424
Enthalpy at 298.15 K (Hartree): -367.14148
Free energy at 298.15 K (Hartree): -367.188099
Heat capacity at 298.15 K (cal/mol K): 39.706
Atomization energy at 0 K (kcal/mol): -2065.4214006491
Atomization energy at 298.15 K (kcal/mol): -2078.3085529821
Atomization enthalpy at 298.15 K (kcal/mol): -2090.756449015
Atomization free energy at 298.15 K (kcal/mol): -1918.0534220351