Molecule SMILES: O=C1CC2CC1(N2)C#C
Rotational constants A, B, C (GHz): 2.72178, 1.68732, 1.24227
Dipole moment mu (Debye): 3.552
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1006.6487
Zero-point vibrational energy (Hartree): 0.124519
Internal energy at 0 K (Hartree): -400.69902
Internal energy at 298.15 K (Hartree): -400.691547
Enthalpy at 298.15 K (Hartree): -400.690603
Free energy at 298.15 K (Hartree): -400.730829
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1644.8673788851
Atomization energy at 298.15 K (kcal/mol): -1654.399240595
Atomization enthalpy at 298.15 K (kcal/mol): -1663.289160598
Atomization free energy at 298.15 K (kcal/mol): -1535.3212502281