Molecule SMILES: O=C1COC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.32203, 2.00384, 1.17417
Dipole moment mu (Debye): 2.9222
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 980.3913
Zero-point vibrational energy (Hartree): 0.101397
Internal energy at 0 K (Hartree): -473.84951
Internal energy at 298.15 K (Hartree): -473.842087
Enthalpy at 298.15 K (Hartree): -473.841143
Free energy at 298.15 K (Hartree): -473.881761
Heat capacity at 298.15 K (cal/mol K): 27.176
Atomization energy at 0 K (kcal/mol): -1466.2921226831
Atomization energy at 298.15 K (kcal/mol): -1474.076999337
Atomization enthalpy at 298.15 K (kcal/mol): -1481.78092733
Atomization free energy at 298.15 K (kcal/mol): -1369.882267432