Molecule SMILES: CCC12COC(=O)C1N2
Rotational constants A, B, C (GHz): 4.1205, 1.10813, 0.99263
Dipole moment mu (Debye): 4.0712
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1220.7201
Zero-point vibrational energy (Hartree): 0.148594
Internal energy at 0 K (Hartree): -439.108896
Internal energy at 298.15 K (Hartree): -439.100664
Enthalpy at 298.15 K (Hartree): -439.09972
Free energy at 298.15 K (Hartree): -439.141995
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1765.0497850921
Atomization energy at 298.15 K (kcal/mol): -1775.88184545
Atomization enthalpy at 298.15 K (kcal/mol): -1785.957757463
Atomization free energy at 298.15 K (kcal/mol): -1642.686157601