Molecule SMILES: CCC12COC1C(=O)N2
Rotational constants A, B, C (GHz): 2.89118, 1.33154, 1.05917
Dipole moment mu (Debye): 4.788
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1166.7142
Zero-point vibrational energy (Hartree): 0.147364
Internal energy at 0 K (Hartree): -439.080148
Internal energy at 298.15 K (Hartree): -439.071739
Enthalpy at 298.15 K (Hartree): -439.070795
Free energy at 298.15 K (Hartree): -439.113362
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1747.0101563601
Atomization energy at 298.15 K (kcal/mol): -1757.731147625
Atomization enthalpy at 298.15 K (kcal/mol): -1767.807059638
Atomization free energy at 298.15 K (kcal/mol): -1624.718692404