Molecule SMILES: CC(OCCC#N)C#C
Rotational constants A, B, C (GHz): 4.75997, 0.62108, 0.56778
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1873.0997
Zero-point vibrational energy (Hartree): 0.144272
Internal energy at 0 K (Hartree): -401.919077
Internal energy at 298.15 K (Hartree): -401.90873
Enthalpy at 298.15 K (Hartree): -401.907786
Free energy at 298.15 K (Hartree): -401.955888
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1782.6125069841
Atomization energy at 298.15 K (kcal/mol): -1792.118013316
Atomization enthalpy at 298.15 K (kcal/mol): -1802.193925329
Atomization free energy at 298.15 K (kcal/mol): -1662.8342165731