Molecule SMILES: COCC1C2CCCN12
Rotational constants A, B, C (GHz): 3.28523, 0.95085, 0.922
Dipole moment mu (Debye): 2.3205
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1419.352
Zero-point vibrational energy (Hartree): 0.19523
Internal energy at 0 K (Hartree): -404.313807
Internal energy at 298.15 K (Hartree): -404.304745
Enthalpy at 298.15 K (Hartree): -404.303801
Free energy at 298.15 K (Hartree): -404.348736
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -2029.6238947261
Atomization energy at 298.15 K (kcal/mol): -2043.4899610991
Atomization enthalpy at 298.15 K (kcal/mol): -2055.937857132
Atomization free energy at 298.15 K (kcal/mol): -1881.922708833