Molecule SMILES: NC1COC1C#N
Rotational constants A, B, C (GHz): 3.92029, 2.59947, 1.81594
Dipole moment mu (Debye): 3.3923
Isotropic polarizability alpha (Bohr^3): 53.86
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 686.827
Zero-point vibrational energy (Hartree): 0.102749
Internal energy at 0 K (Hartree): -340.614465
Internal energy at 298.15 K (Hartree): -340.607735
Enthalpy at 298.15 K (Hartree): -340.606791
Free energy at 298.15 K (Hartree): -340.645368
Heat capacity at 298.15 K (cal/mol K): 23.859
Atomization energy at 0 K (kcal/mol): -1250.900285942
Atomization energy at 298.15 K (kcal/mol): -1258.23084608
Atomization enthalpy at 298.15 K (kcal/mol): -1265.343033086
Atomization free energy at 298.15 K (kcal/mol): -1165.417244908