Molecule SMILES: OC1C=CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.99791, 1.43804, 1.1413
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1080.9926
Zero-point vibrational energy (Hartree): 0.149797
Internal energy at 0 K (Hartree): -439.063617
Internal energy at 298.15 K (Hartree): -439.055774
Enthalpy at 298.15 K (Hartree): -439.05483
Free energy at 298.15 K (Hartree): -439.095898
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1736.6368050811
Atomization energy at 298.15 K (kcal/mol): -1747.7129664401
Atomization enthalpy at 298.15 K (kcal/mol): -1757.788878453
Atomization free energy at 298.15 K (kcal/mol): -1613.759875228