Molecule SMILES: CCC1(COC)NC1C
Rotational constants A, B, C (GHz): 1.98327, 1.15798, 0.83752
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1525.5721
Zero-point vibrational energy (Hartree): 0.215459
Internal energy at 0 K (Hartree): -405.52265
Internal energy at 298.15 K (Hartree): -405.511522
Enthalpy at 298.15 K (Hartree): -405.510578
Free energy at 298.15 K (Hartree): -405.55928
Heat capacity at 298.15 K (cal/mol K): 39.838
Atomization energy at 0 K (kcal/mol): -2160.3321368991
Atomization energy at 298.15 K (kcal/mol): -2174.678875166
Atomization enthalpy at 298.15 K (kcal/mol): -2188.312763209
Atomization free energy at 298.15 K (kcal/mol): -2000.327382043