Molecule SMILES: O=C(C#C)C1CN1
Rotational constants A, B, C (GHz): 6.48258, 1.77952, 1.54339
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 768.9982
Zero-point vibrational energy (Hartree): 0.089284
Internal energy at 0 K (Hartree): -323.3247
Internal energy at 298.15 K (Hartree): -323.317917
Enthalpy at 298.15 K (Hartree): -323.316972
Free energy at 298.15 K (Hartree): -323.355724
Heat capacity at 298.15 K (cal/mol K): 23.843
Atomization energy at 0 K (kcal/mol): -1218.016931815
Atomization energy at 298.15 K (kcal/mol): -1224.426308741
Atomization enthalpy at 298.15 K (kcal/mol): -1230.944872233
Atomization free energy at 298.15 K (kcal/mol): -1139.603407175