Molecule SMILES: CCC1OCC1(O)C#N
Rotational constants A, B, C (GHz): 2.75683, 1.0899, 1.02996
Dipole moment mu (Debye): 2.2768
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1266.2473
Zero-point vibrational energy (Hartree): 0.145548
Internal energy at 0 K (Hartree): -439.075676
Internal energy at 298.15 K (Hartree): -439.066071
Enthalpy at 298.15 K (Hartree): -439.065127
Free energy at 298.15 K (Hartree): -439.110656
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1744.2039361121
Atomization energy at 298.15 K (kcal/mol): -1754.1744266131
Atomization enthalpy at 298.15 K (kcal/mol): -1764.250338626
Atomization free energy at 298.15 K (kcal/mol): -1623.02065305