Molecule SMILES: O=CC#CCC1CN1
Rotational constants A, B, C (GHz): 8.80451, 0.71283, 0.6839
Dipole moment mu (Debye): 3.5487
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1568.3331
Zero-point vibrational energy (Hartree): 0.117629
Internal energy at 0 K (Hartree): -362.607415
Internal energy at 298.15 K (Hartree): -362.598932
Enthalpy at 298.15 K (Hartree): -362.597988
Free energy at 298.15 K (Hartree): -362.642529
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1491.2324678881
Atomization energy at 298.15 K (kcal/mol): -1499.241365255
Atomization enthalpy at 298.15 K (kcal/mol): -1507.538916762
Atomization free energy at 298.15 K (kcal/mol): -1392.887374881