Molecule SMILES: C1CCOCC(=NO)C1
Rotational constants A, B, C (GHz): 3.09331, 1.16544, 0.91211
Dipole moment mu (Debye): 1.1884
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1293.1674
Zero-point vibrational energy (Hartree): 0.172092
Internal energy at 0 K (Hartree): -440.24591
Internal energy at 298.15 K (Hartree): -440.23724
Enthalpy at 298.15 K (Hartree): -440.236296
Free energy at 298.15 K (Hartree): -440.279414
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1850.684683304
Atomization energy at 298.15 K (kcal/mol): -1863.0190002081
Atomization enthalpy at 298.15 K (kcal/mol): -1874.280904231
Atomization free energy at 298.15 K (kcal/mol): -1715.204235186