Molecule SMILES: CC1=CC2(O)CN3C1C23
Rotational constants A, B, C (GHz): 3.00995, 1.59807, 1.27443
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1029.8624
Zero-point vibrational energy (Hartree): 0.147674
Internal energy at 0 K (Hartree): -401.903652
Internal energy at 298.15 K (Hartree): -401.895985
Enthalpy at 298.15 K (Hartree): -401.895041
Free energy at 298.15 K (Hartree): -401.935258
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1772.9331806591
Atomization energy at 298.15 K (kcal/mol): -1784.120411111
Atomization enthalpy at 298.15 K (kcal/mol): -1794.196323124
Atomization free energy at 298.15 K (kcal/mol): -1649.888705903