Molecule SMILES: CCC1OC1C(C)=NO
Rotational constants A, B, C (GHz): 3.50118, 0.83568, 0.78272
Dipole moment mu (Debye): 1.4524
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1543.0001
Zero-point vibrational energy (Hartree): 0.168055
Internal energy at 0 K (Hartree): -440.231574
Internal energy at 298.15 K (Hartree): -440.221421
Enthalpy at 298.15 K (Hartree): -440.220477
Free energy at 298.15 K (Hartree): -440.267262
Heat capacity at 298.15 K (cal/mol K): 36.705
Atomization energy at 0 K (kcal/mol): -1841.6887142801
Atomization energy at 298.15 K (kcal/mol): -1853.0924353371
Atomization enthalpy at 298.15 K (kcal/mol): -1864.35433936
Atomization free energy at 298.15 K (kcal/mol): -1707.5787458181