Molecule SMILES: CC1=CC2(CN2)COC1
Rotational constants A, B, C (GHz): 2.81975, 1.341, 1.00607
Dipole moment mu (Debye): 2.1745
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1229.1866
Zero-point vibrational energy (Hartree): 0.171972
Internal energy at 0 K (Hartree): -403.131995
Internal energy at 298.15 K (Hartree): -403.123605
Enthalpy at 298.15 K (Hartree): -403.122661
Free energy at 298.15 K (Hartree): -403.164775
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1915.8778483321
Atomization energy at 298.15 K (kcal/mol): -1928.3884952651
Atomization enthalpy at 298.15 K (kcal/mol): -1939.650399288
Atomization free energy at 298.15 K (kcal/mol): -1780.1991073701