Molecule SMILES: CC1(OC1CC#C)C#N
Rotational constants A, B, C (GHz): 3.93822, 0.86148, 0.78025
Dipole moment mu (Debye): 3.917
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1440.8222
Zero-point vibrational energy (Hartree): 0.120867
Internal energy at 0 K (Hartree): -400.706511
Internal energy at 298.15 K (Hartree): -400.697018
Enthalpy at 298.15 K (Hartree): -400.696074
Free energy at 298.15 K (Hartree): -400.741355
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1649.568048804
Atomization energy at 298.15 K (kcal/mol): -1657.8323423341
Atomization enthalpy at 298.15 K (kcal/mol): -1666.722262337
Atomization free energy at 298.15 K (kcal/mol): -1541.926409962