Molecule SMILES: CC1CCOCC1=NO
Rotational constants A, B, C (GHz): 2.14948, 1.52718, 0.9515
Dipole moment mu (Debye): 1.273
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1248.1888
Zero-point vibrational energy (Hartree): 0.171267
Internal energy at 0 K (Hartree): -440.254072
Internal energy at 298.15 K (Hartree): -440.245208
Enthalpy at 298.15 K (Hartree): -440.244264
Free energy at 298.15 K (Hartree): -440.287466
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1855.8064117621
Atomization energy at 298.15 K (kcal/mol): -1868.01899192
Atomization enthalpy at 298.15 K (kcal/mol): -1879.280895943
Atomization free energy at 298.15 K (kcal/mol): -1720.256937654