Molecule SMILES: CCC1OC(C#N)C1O
Rotational constants A, B, C (GHz): 2.64265, 1.14139, 1.02337
Dipole moment mu (Debye): 4.0982
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1256.2029
Zero-point vibrational energy (Hartree): 0.145967
Internal energy at 0 K (Hartree): -439.076279
Internal energy at 298.15 K (Hartree): -439.066738
Enthalpy at 298.15 K (Hartree): -439.065794
Free energy at 298.15 K (Hartree): -439.11184
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1744.5823240391
Atomization energy at 298.15 K (kcal/mol): -1754.592975116
Atomization enthalpy at 298.15 K (kcal/mol): -1764.668887129
Atomization free energy at 298.15 K (kcal/mol): -1623.763623706