Molecule SMILES: CC1(CO1)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.99484, 1.50503, 1.0962
Dipole moment mu (Debye): 2.1312
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1148.5616
Zero-point vibrational energy (Hartree): 0.121113
Internal energy at 0 K (Hartree): -400.701592
Internal energy at 298.15 K (Hartree): -400.692273
Enthalpy at 298.15 K (Hartree): -400.691329
Free energy at 298.15 K (Hartree): -400.735933
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1646.4813320331
Atomization energy at 298.15 K (kcal/mol): -1654.854812129
Atomization enthalpy at 298.15 K (kcal/mol): -1663.744732132
Atomization free energy at 298.15 K (kcal/mol): -1538.524056164