Molecule SMILES: O=CC1C2CN1C2C#C
Rotational constants A, B, C (GHz): 3.80298, 1.16096, 1.00796
Dipole moment mu (Debye): 3.3984
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1162.5724
Zero-point vibrational energy (Hartree): 0.122991
Internal energy at 0 K (Hartree): -400.627585
Internal energy at 298.15 K (Hartree): -400.619719
Enthalpy at 298.15 K (Hartree): -400.618775
Free energy at 298.15 K (Hartree): -400.660142
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1600.0412734701
Atomization energy at 298.15 K (kcal/mol): -1609.326524143
Atomization enthalpy at 298.15 K (kcal/mol): -1618.216444146
Atomization free energy at 298.15 K (kcal/mol): -1490.964521545