Molecule SMILES: COC12CCC1N(C)C2
Rotational constants A, B, C (GHz): 2.94634, 1.2995, 1.0647
Dipole moment mu (Debye): 1.5524
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1237.1318
Zero-point vibrational energy (Hartree): 0.193208
Internal energy at 0 K (Hartree): -404.295905
Internal energy at 298.15 K (Hartree): -404.286594
Enthalpy at 298.15 K (Hartree): -404.28565
Free energy at 298.15 K (Hartree): -404.329806
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -2018.3902286081
Atomization energy at 298.15 K (kcal/mol): -2032.10004524
Atomization enthalpy at 298.15 K (kcal/mol): -2044.547941273
Atomization free energy at 298.15 K (kcal/mol): -1870.0439634631