Molecule SMILES: CC1OCC2(C)NC12C
Rotational constants A, B, C (GHz): 2.42651, 1.63252, 1.18584
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1147.4663
Zero-point vibrational energy (Hartree): 0.193479
Internal energy at 0 K (Hartree): -404.346799
Internal energy at 298.15 K (Hartree): -404.337398
Enthalpy at 298.15 K (Hartree): -404.336454
Free energy at 298.15 K (Hartree): -404.380143
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -2050.326671654
Atomization energy at 298.15 K (kcal/mol): -2063.980012476
Atomization enthalpy at 298.15 K (kcal/mol): -2076.427908509
Atomization free energy at 298.15 K (kcal/mol): -1901.630883996