Molecule SMILES: CC1=CCN2C(CO)C12
Rotational constants A, B, C (GHz): 2.21636, 1.46032, 1.12557
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1179.4512
Zero-point vibrational energy (Hartree): 0.171123
Internal energy at 0 K (Hartree): -403.123722
Internal energy at 298.15 K (Hartree): -403.114886
Enthalpy at 298.15 K (Hartree): -403.113942
Free energy at 298.15 K (Hartree): -403.157316
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1910.686466375
Atomization energy at 298.15 K (kcal/mol): -1922.9172442941
Atomization enthalpy at 298.15 K (kcal/mol): -1934.179148317
Atomization free energy at 298.15 K (kcal/mol): -1775.518517739