Molecule SMILES: C1C=CC23NC12C1OC31
Rotational constants A, B, C (GHz): 3.14633, 1.82957, 1.79351
Dipole moment mu (Debye): 1.0028
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 842.1566
Zero-point vibrational energy (Hartree): 0.1262
Internal energy at 0 K (Hartree): -400.661562
Internal energy at 298.15 K (Hartree): -400.655304
Enthalpy at 298.15 K (Hartree): -400.65436
Free energy at 298.15 K (Hartree): -400.691825
Heat capacity at 298.15 K (cal/mol K): 26.221
Atomization energy at 0 K (kcal/mol): -1621.362146763
Atomization energy at 298.15 K (kcal/mol): -1631.6564319081
Atomization enthalpy at 298.15 K (kcal/mol): -1640.546351911
Atomization free energy at 298.15 K (kcal/mol): -1510.845889192