Molecule SMILES: CCC#Cc1cnon1
Rotational constants A, B, C (GHz): 6.83789, 0.65923, 0.60577
Dipole moment mu (Debye): 4.4564
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1776.1879
Zero-point vibrational energy (Hartree): 0.112108
Internal energy at 0 K (Hartree): -416.747671
Internal energy at 298.15 K (Hartree): -416.739261
Enthalpy at 298.15 K (Hartree): -416.738317
Free energy at 298.15 K (Hartree): -416.782518
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1526.7921479001
Atomization energy at 298.15 K (kcal/mol): -1534.8468534241
Atomization enthalpy at 298.15 K (kcal/mol): -1543.143777422
Atomization free energy at 298.15 K (kcal/mol): -1425.529765552