Molecule SMILES: COC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.95042, 1.50971, 1.16997
Dipole moment mu (Debye): 4.0885
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1136.4435
Zero-point vibrational energy (Hartree): 0.121787
Internal energy at 0 K (Hartree): -400.696243
Internal energy at 298.15 K (Hartree): -400.686943
Enthalpy at 298.15 K (Hartree): -400.685999
Free energy at 298.15 K (Hartree): -400.730635
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1643.124786392
Atomization energy at 298.15 K (kcal/mol): -1651.510189159
Atomization enthalpy at 298.15 K (kcal/mol): -1660.400109162
Atomization free energy at 298.15 K (kcal/mol): -1535.1995134821