Molecule SMILES: NC1(CCCOC1)C#N
Rotational constants A, B, C (GHz): 2.29551, 1.42948, 1.34406
Dipole moment mu (Debye): 4.7216
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1087.0017
Zero-point vibrational energy (Hartree): 0.1612
Internal energy at 0 K (Hartree): -419.221261
Internal energy at 298.15 K (Hartree): -419.212753
Enthalpy at 298.15 K (Hartree): -419.211809
Free energy at 298.15 K (Hartree): -419.253975
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1823.2888953821
Atomization energy at 298.15 K (kcal/mol): -1834.8363160001
Atomization enthalpy at 298.15 K (kcal/mol): -1845.505224018
Atomization free energy at 298.15 K (kcal/mol): -1693.946112793