Molecule SMILES: CCOC(CC#C)C#N
Rotational constants A, B, C (GHz): 1.70472, 1.24703, 0.75595
Dipole moment mu (Debye): 3.0101
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1491.4658
Zero-point vibrational energy (Hartree): 0.144168
Internal energy at 0 K (Hartree): -401.919641
Internal energy at 298.15 K (Hartree): -401.909273
Enthalpy at 298.15 K (Hartree): -401.908329
Free energy at 298.15 K (Hartree): -401.956023
Heat capacity at 298.15 K (cal/mol K): 35.963
Atomization energy at 0 K (kcal/mol): -1782.9664220601
Atomization energy at 298.15 K (kcal/mol): -1792.458750703
Atomization enthalpy at 298.15 K (kcal/mol): -1802.534662716
Atomization free energy at 298.15 K (kcal/mol): -1662.918930288