Molecule SMILES: CC#CC1(CN1)C(C)C
Rotational constants A, B, C (GHz): 1.98039, 1.13426, 0.9173
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 91.9
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1459.8556
Zero-point vibrational energy (Hartree): 0.191736
Internal energy at 0 K (Hartree): -367.175251
Internal energy at 298.15 K (Hartree): -367.164249
Enthalpy at 298.15 K (Hartree): -367.163305
Free energy at 298.15 K (Hartree): -367.21331
Heat capacity at 298.15 K (cal/mol K): 39.139
Atomization energy at 0 K (kcal/mol): -2079.354610485
Atomization energy at 298.15 K (kcal/mol): -2092.0039369071
Atomization enthalpy at 298.15 K (kcal/mol): -2104.45183294
Atomization free energy at 298.15 K (kcal/mol): -1933.873551434