Molecule SMILES: CCN=c1occ(o1)C
Rotational constants A, B, C (GHz): 5.74897, 0.82647, 0.74256
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1564.9228
Zero-point vibrational energy (Hartree): 0.146183
Internal energy at 0 K (Hartree): -439.110869
Internal energy at 298.15 K (Hartree): -439.101674
Enthalpy at 298.15 K (Hartree): -439.10073
Free energy at 298.15 K (Hartree): -439.145956
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1766.287860349
Atomization energy at 298.15 K (kcal/mol): -1776.51562954
Atomization enthalpy at 298.15 K (kcal/mol): -1786.591541553
Atomization free energy at 298.15 K (kcal/mol): -1645.17172075