Molecule SMILES: COC1COCC1=NO
Rotational constants A, B, C (GHz): 1.90503, 1.61937, 0.91925
Dipole moment mu (Debye): 1.5192
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1249.585
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -476.163421
Internal energy at 298.15 K (Hartree): -476.154281
Enthalpy at 298.15 K (Hartree): -476.153336
Free energy at 298.15 K (Hartree): -476.197989
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1662.5888605541
Atomization energy at 298.15 K (kcal/mol): -1672.850515231
Atomization enthalpy at 298.15 K (kcal/mol): -1682.925799735
Atomization free energy at 298.15 K (kcal/mol): -1540.8910201121