Molecule SMILES: COCC1(C)NC1CO
Rotational constants A, B, C (GHz): 2.79927, 0.8652, 0.73891
Dipole moment mu (Debye): 1.9124
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1616.4754
Zero-point vibrational energy (Hartree): 0.192324
Internal energy at 0 K (Hartree): -441.443054
Internal energy at 298.15 K (Hartree): -441.432352
Enthalpy at 298.15 K (Hartree): -441.431408
Free energy at 298.15 K (Hartree): -441.479485
Heat capacity at 298.15 K (cal/mol K): 38.182
Atomization energy at 0 K (kcal/mol): -1974.0516976861
Atomization energy at 298.15 K (kcal/mol): -1986.88802179
Atomization enthalpy at 298.15 K (kcal/mol): -1999.335917823
Atomization free energy at 298.15 K (kcal/mol): -1827.037006639