Molecule SMILES: O=C1OCC2C=CCN12
Rotational constants A, B, C (GHz): 2.80492, 1.90659, 1.27528
Dipole moment mu (Debye): 4.868
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 955.7146
Zero-point vibrational energy (Hartree): 0.1277
Internal energy at 0 K (Hartree): -437.93983
Internal energy at 298.15 K (Hartree): -437.933025
Enthalpy at 298.15 K (Hartree): -437.932081
Free energy at 298.15 K (Hartree): -437.97157
Heat capacity at 298.15 K (cal/mol K): 26.019
Atomization energy at 0 K (kcal/mol): -1659.301968412
Atomization energy at 298.15 K (kcal/mol): -1669.252378625
Atomization enthalpy at 298.15 K (kcal/mol): -1678.142298628
Atomization free energy at 298.15 K (kcal/mol): -1549.456517962