Molecule SMILES: O=CCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.95103, 1.57604, 1.17642
Dipole moment mu (Debye): 2.5512
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1010.7874
Zero-point vibrational energy (Hartree): 0.11626
Internal energy at 0 K (Hartree): -362.602408
Internal energy at 298.15 K (Hartree): -362.594093
Enthalpy at 298.15 K (Hartree): -362.593149
Free energy at 298.15 K (Hartree): -362.636
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1488.0905303251
Atomization energy at 298.15 K (kcal/mol): -1496.2048492041
Atomization enthalpy at 298.15 K (kcal/mol): -1504.502400711
Atomization free energy at 298.15 K (kcal/mol): -1388.79036862