Molecule SMILES: CC1(CC#C)CN1
Rotational constants A, B, C (GHz): 5.18147, 1.77074, 1.6107
Dipole moment mu (Debye): 1.8187
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 819.9171
Zero-point vibrational energy (Hartree): 0.13536
Internal energy at 0 K (Hartree): -288.584029
Internal energy at 298.15 K (Hartree): -288.57636
Enthalpy at 298.15 K (Hartree): -288.575416
Free energy at 298.15 K (Hartree): -288.61556
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1516.738826211
Atomization energy at 298.15 K (kcal/mol): -1526.1470686481
Atomization enthalpy at 298.15 K (kcal/mol): -1535.038243669
Atomization free energy at 298.15 K (kcal/mol): -1412.1575487621