Molecule SMILES: CC1CCOC1C(N)=O
Rotational constants A, B, C (GHz): 2.27768, 1.57116, 1.11165
Dipole moment mu (Debye): 3.1619
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1149.2149
Zero-point vibrational energy (Hartree): 0.17204
Internal energy at 0 K (Hartree): -440.333293
Internal energy at 298.15 K (Hartree): -440.324257
Enthalpy at 298.15 K (Hartree): -440.323313
Free energy at 298.15 K (Hartree): -440.36761
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1905.5183022511
Atomization energy at 298.15 K (kcal/mol): -1917.622950861
Atomization enthalpy at 298.15 K (kcal/mol): -1928.884854884
Atomization free energy at 298.15 K (kcal/mol): -1770.5480189501