Molecule SMILES: CC1=CC2(CN2)C2OC12
Rotational constants A, B, C (GHz): 3.11527, 1.41786, 1.11278
Dipole moment mu (Debye): 3.0941
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1125.1137
Zero-point vibrational energy (Hartree): 0.147898
Internal energy at 0 K (Hartree): -401.909278
Internal energy at 298.15 K (Hartree): -401.901441
Enthalpy at 298.15 K (Hartree): -401.900496
Free energy at 298.15 K (Hartree): -401.941423
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1776.463546293
Atomization energy at 298.15 K (kcal/mol): -1787.544100215
Atomization enthalpy at 298.15 K (kcal/mol): -1797.619384719
Atomization free energy at 298.15 K (kcal/mol): -1653.7572988881