Molecule SMILES: OC1CN2C1=CC=C2O
Rotational constants A, B, C (GHz): 3.57446, 1.29735, 1.00107
Dipole moment mu (Debye): 1.7785
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1135.7042
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -437.874532
Internal energy at 298.15 K (Hartree): -437.866603
Enthalpy at 298.15 K (Hartree): -437.865659
Free energy at 298.15 K (Hartree): -437.907039
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1618.32688573
Atomization energy at 298.15 K (kcal/mol): -1627.5719758271
Atomization enthalpy at 298.15 K (kcal/mol): -1636.46189583
Atomization free energy at 298.15 K (kcal/mol): -1508.962734683