Molecule SMILES: C#CC1CCN=COC1
Rotational constants A, B, C (GHz): 3.40816, 1.17267, 0.91438
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1245.1128
Zero-point vibrational energy (Hartree): 0.148206
Internal energy at 0 K (Hartree): -401.917997
Internal energy at 298.15 K (Hartree): -401.909521
Enthalpy at 298.15 K (Hartree): -401.908577
Free energy at 298.15 K (Hartree): -401.951445
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1781.9347972641
Atomization energy at 298.15 K (kcal/mol): -1792.614372935
Atomization enthalpy at 298.15 K (kcal/mol): -1802.690284948
Atomization free energy at 298.15 K (kcal/mol): -1660.046194086