Molecule SMILES: CC1N2CC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.37025, 2.02389, 1.52378
Dipole moment mu (Debye): 0.7066
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 973.3738
Zero-point vibrational energy (Hartree): 0.171219
Internal energy at 0 K (Hartree): -403.087627
Internal energy at 298.15 K (Hartree): -403.079782
Enthalpy at 298.15 K (Hartree): -403.078838
Free energy at 298.15 K (Hartree): -403.119367
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1888.03652902
Atomization energy at 298.15 K (kcal/mol): -1900.8891683581
Atomization enthalpy at 298.15 K (kcal/mol): -1912.151072381
Atomization free energy at 298.15 K (kcal/mol): -1751.705178698