Molecule SMILES: CC1(CO)CC1OC=N
Rotational constants A, B, C (GHz): 3.72339, 0.8212, 0.7878
Dipole moment mu (Debye): 2.6388
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1512.0731
Zero-point vibrational energy (Hartree): 0.168377
Internal energy at 0 K (Hartree): -440.25973
Internal energy at 298.15 K (Hartree): -440.249405
Enthalpy at 298.15 K (Hartree): -440.248461
Free energy at 298.15 K (Hartree): -440.29589
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1859.3568576841
Atomization energy at 298.15 K (kcal/mol): -1870.6526471931
Atomization enthalpy at 298.15 K (kcal/mol): -1881.914551216
Atomization free energy at 298.15 K (kcal/mol): -1725.54307347