Molecule SMILES: O=CCC12NC1C1OC21
Rotational constants A, B, C (GHz): 3.83451, 1.0718, 0.96924
Dipole moment mu (Debye): 3.671
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1202.5717
Zero-point vibrational energy (Hartree): 0.121938
Internal energy at 0 K (Hartree): -437.78024
Internal energy at 298.15 K (Hartree): -437.772338
Enthalpy at 298.15 K (Hartree): -437.771394
Free energy at 298.15 K (Hartree): -437.813789
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1559.157807102
Atomization energy at 298.15 K (kcal/mol): -1568.419839942
Atomization enthalpy at 298.15 K (kcal/mol): -1577.309759945
Atomization free energy at 298.15 K (kcal/mol): -1450.447520433