Molecule SMILES: C1C=CC23OC4C2NC134
Rotational constants A, B, C (GHz): 3.07867, 2.03485, 1.74419
Dipole moment mu (Debye): 1.9652
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 828.7342
Zero-point vibrational energy (Hartree): 0.12591
Internal energy at 0 K (Hartree): -400.615157
Internal energy at 298.15 K (Hartree): -400.609078
Enthalpy at 298.15 K (Hartree): -400.608134
Free energy at 298.15 K (Hartree): -400.645219
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1592.2425916181
Atomization energy at 298.15 K (kcal/mol): -1602.649200874
Atomization enthalpy at 298.15 K (kcal/mol): -1611.539120877
Atomization free energy at 298.15 K (kcal/mol): -1481.600204738