Molecule SMILES: CC(OC1CC1O)C#N
Rotational constants A, B, C (GHz): 2.51652, 1.23683, 0.95485
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1265.7627
Zero-point vibrational energy (Hartree): 0.144691
Internal energy at 0 K (Hartree): -439.061504
Internal energy at 298.15 K (Hartree): -439.051698
Enthalpy at 298.15 K (Hartree): -439.050754
Free energy at 298.15 K (Hartree): -439.097019
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1735.3108785641
Atomization energy at 298.15 K (kcal/mol): -1745.155239756
Atomization enthalpy at 298.15 K (kcal/mol): -1755.231151769
Atomization free energy at 298.15 K (kcal/mol): -1614.463312817