Molecule SMILES: CCC1(CC)CC(=N)O1
Rotational constants A, B, C (GHz): 2.01086, 1.40939, 1.02813
Dipole moment mu (Debye): 2.9833
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1295.8852
Zero-point vibrational energy (Hartree): 0.192838
Internal energy at 0 K (Hartree): -404.367927
Internal energy at 298.15 K (Hartree): -404.357994
Enthalpy at 298.15 K (Hartree): -404.35705
Free energy at 298.15 K (Hartree): -404.402941
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -2063.5846818061
Atomization energy at 298.15 K (kcal/mol): -2076.9041878401
Atomization enthalpy at 298.15 K (kcal/mol): -2089.352083873
Atomization free energy at 298.15 K (kcal/mol): -1915.9368341781