Molecule SMILES: N=COC1CCCOC1
Rotational constants A, B, C (GHz): 4.20911, 0.87808, 0.76828
Dipole moment mu (Debye): 2.7449
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1487.1011
Zero-point vibrational energy (Hartree): 0.172336
Internal energy at 0 K (Hartree): -440.291024
Internal energy at 298.15 K (Hartree): -440.282379
Enthalpy at 298.15 K (Hartree): -440.281434
Free energy at 298.15 K (Hartree): -440.325093
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1878.99412433
Atomization energy at 298.15 K (kcal/mol): -1891.3441289591
Atomization enthalpy at 298.15 K (kcal/mol): -1902.605405473
Atomization free energy at 298.15 K (kcal/mol): -1743.868218797