Molecule SMILES: COC1OCCC1=NO
Rotational constants A, B, C (GHz): 2.68956, 1.23631, 0.93262
Dipole moment mu (Debye): 0.5926
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1268.3025
Zero-point vibrational energy (Hartree): 0.146613
Internal energy at 0 K (Hartree): -476.177607
Internal energy at 298.15 K (Hartree): -476.168512
Enthalpy at 298.15 K (Hartree): -476.167568
Free energy at 298.15 K (Hartree): -476.211993
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1671.4907032281
Atomization energy at 298.15 K (kcal/mol): -1681.78059581
Atomization enthalpy at 298.15 K (kcal/mol): -1691.856507823
Atomization free energy at 298.15 K (kcal/mol): -1549.6786561481