Molecule SMILES: CC1=CC2NC2C1O
Rotational constants A, B, C (GHz): 3.30671, 2.15603, 1.5144
Dipole moment mu (Debye): 2.2451
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 859.7706
Zero-point vibrational energy (Hartree): 0.143435
Internal energy at 0 K (Hartree): -363.845255
Internal energy at 298.15 K (Hartree): -363.838015
Enthalpy at 298.15 K (Hartree): -363.837071
Free energy at 298.15 K (Hartree): -363.8764
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1640.136588534
Atomization energy at 298.15 K (kcal/mol): -1650.702585076
Atomization enthalpy at 298.15 K (kcal/mol): -1660.186128593
Atomization free energy at 298.15 K (kcal/mol): -1525.929950534