Molecule SMILES: CN(C=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.46823, 1.1509, 1.01125
Dipole moment mu (Debye): 3.7744
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1231.5661
Zero-point vibrational energy (Hartree): 0.17164
Internal energy at 0 K (Hartree): -403.125541
Internal energy at 298.15 K (Hartree): -403.117025
Enthalpy at 298.15 K (Hartree): -403.116081
Free energy at 298.15 K (Hartree): -403.159274
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1911.827905246
Atomization energy at 298.15 K (kcal/mol): -1924.259486045
Atomization enthalpy at 298.15 K (kcal/mol): -1935.521390068
Atomization free energy at 298.15 K (kcal/mol): -1776.747180361