Molecule SMILES: CC1OC2(C)CN3C1C23
Rotational constants A, B, C (GHz): 2.73204, 1.73579, 1.41328
Dipole moment mu (Debye): 0.7618
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1014.4594
Zero-point vibrational energy (Hartree): 0.171339
Internal energy at 0 K (Hartree): -403.111574
Internal energy at 298.15 K (Hartree): -403.103656
Enthalpy at 298.15 K (Hartree): -403.102712
Free energy at 298.15 K (Hartree): -403.143403
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1903.0634870431
Atomization energy at 298.15 K (kcal/mol): -1915.870318224
Atomization enthalpy at 298.15 K (kcal/mol): -1927.132222247
Atomization free energy at 298.15 K (kcal/mol): -1766.787985022