Molecule SMILES: CC(C1CCO1)N1CC1
Rotational constants A, B, C (GHz): 3.04009, 1.12557, 0.88047
Dipole moment mu (Debye): 1.9004
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1368.2356
Zero-point vibrational energy (Hartree): 0.193742
Internal energy at 0 K (Hartree): -404.297166
Internal energy at 298.15 K (Hartree): -404.287823
Enthalpy at 298.15 K (Hartree): -404.286878
Free energy at 298.15 K (Hartree): -404.331799
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -2019.1815174571
Atomization energy at 298.15 K (kcal/mol): -2032.8712538011
Atomization enthalpy at 298.15 K (kcal/mol): -2045.318522325
Atomization free energy at 298.15 K (kcal/mol): -1871.2945889001