Molecule SMILES: O=CC12COCCC1N2
Rotational constants A, B, C (GHz): 2.92528, 1.40199, 1.11514
Dipole moment mu (Debye): 3.4778
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1105.8787
Zero-point vibrational energy (Hartree): 0.149053
Internal energy at 0 K (Hartree): -439.072398
Internal energy at 298.15 K (Hartree): -439.064637
Enthalpy at 298.15 K (Hartree): -439.063693
Free energy at 298.15 K (Hartree): -439.104727
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1742.1469616101
Atomization energy at 298.15 K (kcal/mol): -1753.2745787071
Atomization enthalpy at 298.15 K (kcal/mol): -1763.35049072
Atomization free energy at 298.15 K (kcal/mol): -1619.3001521891