Molecule SMILES: CCC1(CO1)C(C)=NO
Rotational constants A, B, C (GHz): 2.94187, 0.99875, 0.94077
Dipole moment mu (Debye): 1.3568
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1371.9938
Zero-point vibrational energy (Hartree): 0.167448
Internal energy at 0 K (Hartree): -440.229587
Internal energy at 298.15 K (Hartree): -440.219191
Enthalpy at 298.15 K (Hartree): -440.218247
Free energy at 298.15 K (Hartree): -440.265653
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -1840.4418538971
Atomization energy at 298.15 K (kcal/mol): -1851.6930902671
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9549942901
Atomization free energy at 298.15 K (kcal/mol): -1706.569083837