Molecule SMILES: C1CC(=NO)CCOC1
Rotational constants A, B, C (GHz): 3.06276, 1.16111, 0.91701
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1286.1898
Zero-point vibrational energy (Hartree): 0.172152
Internal energy at 0 K (Hartree): -440.250141
Internal energy at 298.15 K (Hartree): -440.241505
Enthalpy at 298.15 K (Hartree): -440.240561
Free energy at 298.15 K (Hartree): -440.283499
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1853.339673883
Atomization energy at 298.15 K (kcal/mol): -1865.6953260931
Atomization enthalpy at 298.15 K (kcal/mol): -1876.957230116
Atomization free energy at 298.15 K (kcal/mol): -1717.7676094511