Molecule SMILES: Cc1cocc1N(=O)=O
Rotational constants A, B, C (GHz): 2.69105, 1.61275, 1.01468
Dipole moment mu (Debye): 3.7464
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1079.1247
Zero-point vibrational energy (Hartree): 0.100782
Internal energy at 0 K (Hartree): -473.77382
Internal energy at 298.15 K (Hartree): -473.766185
Enthalpy at 298.15 K (Hartree): -473.765241
Free energy at 298.15 K (Hartree): -473.806478
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1418.7959664731
Atomization energy at 298.15 K (kcal/mol): -1426.447811219
Atomization enthalpy at 298.15 K (kcal/mol): -1434.151739212
Atomization free energy at 298.15 K (kcal/mol): -1322.6415073851