Molecule SMILES: c1cocc1OC(=O)N
Rotational constants A, B, C (GHz): 5.12026, 1.01618, 0.85882
Dipole moment mu (Debye): 2.546
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1250.3917
Zero-point vibrational energy (Hartree): 0.101406
Internal energy at 0 K (Hartree): -473.881473
Internal energy at 298.15 K (Hartree): -473.873551
Enthalpy at 298.15 K (Hartree): -473.872607
Free energy at 298.15 K (Hartree): -473.915295
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1486.3491928501
Atomization energy at 298.15 K (kcal/mol): -1493.820942513
Atomization enthalpy at 298.15 K (kcal/mol): -1501.524870506
Atomization free energy at 298.15 K (kcal/mol): -1390.925154238