Molecule SMILES: CC1OCCC1(N)C#N
Rotational constants A, B, C (GHz): 2.30119, 1.50137, 1.20899
Dipole moment mu (Debye): 3.7863
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1110.5941
Zero-point vibrational energy (Hartree): 0.159868
Internal energy at 0 K (Hartree): -419.221931
Internal energy at 298.15 K (Hartree): -419.212756
Enthalpy at 298.15 K (Hartree): -419.211812
Free energy at 298.15 K (Hartree): -419.255694
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1823.7093264121
Atomization energy at 298.15 K (kcal/mol): -1834.838198527
Atomization enthalpy at 298.15 K (kcal/mol): -1845.507106545
Atomization free energy at 298.15 K (kcal/mol): -1695.024800764