Molecule SMILES: Cc1c[nH]c2c1onc2
Rotational constants A, B, C (GHz): 3.25227, 1.66817, 1.11019
Dipole moment mu (Debye): 4.7073
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1030.3178
Zero-point vibrational energy (Hartree): 0.1149
Internal energy at 0 K (Hartree): -416.815007
Internal energy at 298.15 K (Hartree): -416.807736
Enthalpy at 298.15 K (Hartree): -416.806792
Free energy at 298.15 K (Hartree): -416.846693
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1569.046093924
Atomization energy at 298.15 K (kcal/mol): -1577.815532199
Atomization enthalpy at 298.15 K (kcal/mol): -1586.112456197
Atomization free energy at 298.15 K (kcal/mol): -1465.8001556271