Molecule SMILES: CC(CCO)N1CC1C
Rotational constants A, B, C (GHz): 2.04788, 1.09177, 0.79918
Dipole moment mu (Debye): 1.4983
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1531.8001
Zero-point vibrational energy (Hartree): 0.215447
Internal energy at 0 K (Hartree): -405.515973
Internal energy at 298.15 K (Hartree): -405.50511
Enthalpy at 298.15 K (Hartree): -405.504166
Free energy at 298.15 K (Hartree): -405.552028
Heat capacity at 298.15 K (cal/mol K): 39.965
Atomization energy at 0 K (kcal/mol): -2156.142259306
Atomization energy at 298.15 K (kcal/mol): -2170.6552874581
Atomization enthalpy at 298.15 K (kcal/mol): -2184.289175501
Atomization free energy at 298.15 K (kcal/mol): -1995.7766867751