Molecule SMILES: CC1CC2=CC(=N)OC12
Rotational constants A, B, C (GHz): 3.32175, 1.38114, 1.2247
Dipole moment mu (Debye): 3.8364
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1074.0069
Zero-point vibrational energy (Hartree): 0.148874
Internal energy at 0 K (Hartree): -401.94608
Internal energy at 298.15 K (Hartree): -401.938412
Enthalpy at 298.15 K (Hartree): -401.937468
Free energy at 298.15 K (Hartree): -401.978103
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1799.5571325111
Atomization energy at 298.15 K (kcal/mol): -1810.7437354541
Atomization enthalpy at 298.15 K (kcal/mol): -1820.819647467
Atomization free energy at 298.15 K (kcal/mol): -1676.7743290081