Molecule SMILES: CC(OCCC#C)C#N
Rotational constants A, B, C (GHz): 4.73141, 0.62157, 0.57061
Dipole moment mu (Debye): 4.0688
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1876.52
Zero-point vibrational energy (Hartree): 0.144166
Internal energy at 0 K (Hartree): -401.917644
Internal energy at 298.15 K (Hartree): -401.907227
Enthalpy at 298.15 K (Hartree): -401.906283
Free energy at 298.15 K (Hartree): -401.954864
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1781.7132865871
Atomization energy at 298.15 K (kcal/mol): -1791.174867289
Atomization enthalpy at 298.15 K (kcal/mol): -1801.250779302
Atomization free energy at 298.15 K (kcal/mol): -1662.191647357