Molecule SMILES: CC12COC1C(=N)O2
Rotational constants A, B, C (GHz): 3.40415, 2.13917, 1.59512
Dipole moment mu (Debye): 3.5145
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 819.7325
Zero-point vibrational energy (Hartree): 0.118617
Internal energy at 0 K (Hartree): -399.771385
Internal energy at 298.15 K (Hartree): -399.764411
Enthalpy at 298.15 K (Hartree): -399.763467
Free energy at 298.15 K (Hartree): -399.802424
Heat capacity at 298.15 K (cal/mol K): 26.34
Atomization energy at 0 K (kcal/mol): -1457.4492658551
Atomization energy at 298.15 K (kcal/mol): -1466.404446794
Atomization enthalpy at 298.15 K (kcal/mol): -1474.701998301
Atomization free energy at 298.15 K (kcal/mol): -1356.291050001