Molecule SMILES: CC1C(O)C2(CN12)C#C
Rotational constants A, B, C (GHz): 3.1544, 1.27392, 1.0866
Dipole moment mu (Debye): 2.1874
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1159.9564
Zero-point vibrational energy (Hartree): 0.145483
Internal energy at 0 K (Hartree): -401.866656
Internal energy at 298.15 K (Hartree): -401.857532
Enthalpy at 298.15 K (Hartree): -401.856588
Free energy at 298.15 K (Hartree): -401.900093
Heat capacity at 298.15 K (cal/mol K): 34.511
Atomization energy at 0 K (kcal/mol): -1749.717857695
Atomization energy at 298.15 K (kcal/mol): -1759.990807534
Atomization enthalpy at 298.15 K (kcal/mol): -1770.066719547
Atomization free energy at 298.15 K (kcal/mol): -1627.8223519181