Molecule SMILES: CC1=CC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.14645, 1.84983, 0.99972
Dipole moment mu (Debye): 3.689
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1108.936
Zero-point vibrational energy (Hartree): 0.100305
Internal energy at 0 K (Hartree): -473.887765
Internal energy at 298.15 K (Hartree): -473.87989
Enthalpy at 298.15 K (Hartree): -473.878946
Free energy at 298.15 K (Hartree): -473.920798
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1490.2974794781
Atomization energy at 298.15 K (kcal/mol): -1497.798722064
Atomization enthalpy at 298.15 K (kcal/mol): -1505.502650057
Atomization free energy at 298.15 K (kcal/mol): -1394.3783362651