Molecule SMILES: CC12COCC1(CO)N2
Rotational constants A, B, C (GHz): 2.4289, 1.48861, 1.09025
Dipole moment mu (Debye): 4.2626
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1163.0705
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -440.257663
Internal energy at 298.15 K (Hartree): -440.248597
Enthalpy at 298.15 K (Hartree): -440.247653
Free energy at 298.15 K (Hartree): -440.291304
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1858.0597965811
Atomization energy at 298.15 K (kcal/mol): -1870.1456199211
Atomization enthalpy at 298.15 K (kcal/mol): -1881.407523944
Atomization free energy at 298.15 K (kcal/mol): -1722.6653171961