Molecule SMILES: O=CNC1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.46735, 1.09422, 1.00545
Dipole moment mu (Debye): 3.3554
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1172.6311
Zero-point vibrational energy (Hartree): 0.125386
Internal energy at 0 K (Hartree): -437.859046
Internal energy at 298.15 K (Hartree): -437.851752
Enthalpy at 298.15 K (Hartree): -437.850808
Free energy at 298.15 K (Hartree): -437.891238
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1608.609281356
Atomization energy at 298.15 K (kcal/mol): -1618.252839668
Atomization enthalpy at 298.15 K (kcal/mol): -1627.142759671
Atomization free energy at 298.15 K (kcal/mol): -1499.047464974