Molecule SMILES: CCOC=NC1CCC1
Rotational constants A, B, C (GHz): 6.03612, 0.58694, 0.56076
Dipole moment mu (Debye): 2.764
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 2063.3376
Zero-point vibrational energy (Hartree): 0.193081
Internal energy at 0 K (Hartree): -404.336896
Internal energy at 298.15 K (Hartree): -404.326838
Enthalpy at 298.15 K (Hartree): -404.325894
Free energy at 298.15 K (Hartree): -404.373562
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -2044.112450027
Atomization energy at 298.15 K (kcal/mol): -2057.353517436
Atomization enthalpy at 298.15 K (kcal/mol): -2069.801413469
Atomization free energy at 298.15 K (kcal/mol): -1897.501247267