Molecule SMILES: O=C1CC2C(CN12)C#C
Rotational constants A, B, C (GHz): 4.89503, 1.05278, 0.94559
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1206.3106
Zero-point vibrational energy (Hartree): 0.123866
Internal energy at 0 K (Hartree): -400.701367
Internal energy at 298.15 K (Hartree): -400.693553
Enthalpy at 298.15 K (Hartree): -400.692609
Free energy at 298.15 K (Hartree): -400.733959
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1646.3401425081
Atomization energy at 298.15 K (kcal/mol): -1655.6580236491
Atomization enthalpy at 298.15 K (kcal/mol): -1664.547943652
Atomization free energy at 298.15 K (kcal/mol): -1537.2853533981