Molecule SMILES: c1nc(no1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.80636, 1.29403, 1.06612
Dipole moment mu (Debye): 1.7114
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1090.1637
Zero-point vibrational energy (Hartree): 0.112791
Internal energy at 0 K (Hartree): -453.925567
Internal energy at 298.15 K (Hartree): -453.917998
Enthalpy at 298.15 K (Hartree): -453.917054
Free energy at 298.15 K (Hartree): -453.958141
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1501.747636201
Atomization energy at 298.15 K (kcal/mol): -1510.329449285
Atomization enthalpy at 298.15 K (kcal/mol): -1518.626373283
Atomization free energy at 298.15 K (kcal/mol): -1398.802902224