Molecule SMILES: CC12C3COC1(C)CN23
Rotational constants A, B, C (GHz): 2.11918, 2.07024, 1.57941
Dipole moment mu (Debye): 0.9187
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 980.9717
Zero-point vibrational energy (Hartree): 0.171149
Internal energy at 0 K (Hartree): -403.116863
Internal energy at 298.15 K (Hartree): -403.108731
Enthalpy at 298.15 K (Hartree): -403.107787
Free energy at 298.15 K (Hartree): -403.148859
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1906.3823821441
Atomization energy at 298.15 K (kcal/mol): -1919.054926399
Atomization enthalpy at 298.15 K (kcal/mol): -1930.316830422
Atomization free energy at 298.15 K (kcal/mol): -1770.211674126