Molecule SMILES: Cc1c(nno1)O
Rotational constants A, B, C (GHz): 3.72056, 3.55931, 1.83995
Dipole moment mu (Debye): 2.9041
Isotropic polarizability alpha (Bohr^3): 49.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 632.9049
Zero-point vibrational energy (Hartree): 0.077645
Internal energy at 0 K (Hartree): -376.554863
Internal energy at 298.15 K (Hartree): -376.548497
Enthalpy at 298.15 K (Hartree): -376.547553
Free energy at 298.15 K (Hartree): -376.585224
Heat capacity at 298.15 K (cal/mol K): 22.22
Atomization energy at 0 K (kcal/mol): -1077.166261675
Atomization energy at 298.15 K (kcal/mol): -1082.947502092
Atomization enthalpy at 298.15 K (kcal/mol): -1088.873697088
Atomization free energy at 298.15 K (kcal/mol): -1004.458048863