Molecule SMILES: O=C1OC2CCC3C2N13
Rotational constants A, B, C (GHz): 2.96176, 1.85367, 1.65941
Dipole moment mu (Debye): 5.2455
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 865.2492
Zero-point vibrational energy (Hartree): 0.127677
Internal energy at 0 K (Hartree): -437.916077
Internal energy at 298.15 K (Hartree): -437.909836
Enthalpy at 298.15 K (Hartree): -437.908892
Free energy at 298.15 K (Hartree): -437.946738
Heat capacity at 298.15 K (cal/mol K): 25.228
Atomization energy at 0 K (kcal/mol): -1644.396747135
Atomization energy at 298.15 K (kcal/mol): -1654.701072424
Atomization enthalpy at 298.15 K (kcal/mol): -1663.590992427
Atomization free energy at 298.15 K (kcal/mol): -1533.874214474