Molecule SMILES: CCC1OC1CN1CC1
Rotational constants A, B, C (GHz): 3.95543, 0.75961, 0.75004
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1659.7949
Zero-point vibrational energy (Hartree): 0.192801
Internal energy at 0 K (Hartree): -404.297228
Internal energy at 298.15 K (Hartree): -404.287399
Enthalpy at 298.15 K (Hartree): -404.286455
Free energy at 298.15 K (Hartree): -404.333227
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2019.2204230151
Atomization energy at 298.15 K (kcal/mol): -2032.605189985
Atomization enthalpy at 298.15 K (kcal/mol): -2045.053086018
Atomization free energy at 298.15 K (kcal/mol): -1872.1906717521