Molecule SMILES: CCC1(C)NC1COC
Rotational constants A, B, C (GHz): 3.24413, 0.76672, 0.6922
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1775.5081
Zero-point vibrational energy (Hartree): 0.215134
Internal energy at 0 K (Hartree): -405.519902
Internal energy at 298.15 K (Hartree): -405.508766
Enthalpy at 298.15 K (Hartree): -405.507822
Free energy at 298.15 K (Hartree): -405.556828
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2158.607742167
Atomization energy at 298.15 K (kcal/mol): -2172.949460362
Atomization enthalpy at 298.15 K (kcal/mol): -2186.583348405
Atomization free energy at 298.15 K (kcal/mol): -1998.788729975