Molecule SMILES: CC1=CC2(C)NC1C2O
Rotational constants A, B, C (GHz): 2.78993, 1.43653, 1.16559
Dipole moment mu (Debye): 2.1272
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1142.5241
Zero-point vibrational energy (Hartree): 0.171051
Internal energy at 0 K (Hartree): -403.117313
Internal energy at 298.15 K (Hartree): -403.108743
Enthalpy at 298.15 K (Hartree): -403.107799
Free energy at 298.15 K (Hartree): -403.149886
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1906.6647611941
Atomization energy at 298.15 K (kcal/mol): -1919.0624565071
Atomization enthalpy at 298.15 K (kcal/mol): -1930.32436053
Atomization free energy at 298.15 K (kcal/mol): -1770.856125869