Molecule SMILES: OC1CC1CCOC=N
Rotational constants A, B, C (GHz): 5.31329, 0.56389, 0.53677
Dipole moment mu (Debye): 4.6766
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 2029.0617
Zero-point vibrational energy (Hartree): 0.1692
Internal energy at 0 K (Hartree): -440.257708
Internal energy at 298.15 K (Hartree): -440.247486
Enthalpy at 298.15 K (Hartree): -440.246542
Free energy at 298.15 K (Hartree): -440.295283
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1858.0880344861
Atomization energy at 298.15 K (kcal/mol): -1869.448457422
Atomization enthalpy at 298.15 K (kcal/mol): -1880.710361445
Atomization free energy at 298.15 K (kcal/mol): -1725.162175507