Molecule SMILES: CCC1CCC(=N)OC1
Rotational constants A, B, C (GHz): 3.87175, 0.94774, 0.80277
Dipole moment mu (Debye): 3.4062
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1478.3331
Zero-point vibrational energy (Hartree): 0.195745
Internal energy at 0 K (Hartree): -404.379648
Internal energy at 298.15 K (Hartree): -404.370471
Enthalpy at 298.15 K (Hartree): -404.369527
Free energy at 298.15 K (Hartree): -404.413879
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -2070.939714795
Atomization energy at 298.15 K (kcal/mol): -2084.7336176331
Atomization enthalpy at 298.15 K (kcal/mol): -2097.181513666
Atomization free energy at 298.15 K (kcal/mol): -1922.8005276201