Molecule SMILES: O=C1NC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.46285, 1.77268, 1.52161
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 858.0061
Zero-point vibrational energy (Hartree): 0.10083
Internal energy at 0 K (Hartree): -436.539283
Internal energy at 298.15 K (Hartree): -436.532985
Enthalpy at 298.15 K (Hartree): -436.532041
Free energy at 298.15 K (Hartree): -436.569776
Heat capacity at 298.15 K (cal/mol K): 25.585
Atomization energy at 0 K (kcal/mol): -1408.2977409031
Atomization energy at 298.15 K (kcal/mol): -1416.7891926911
Atomization enthalpy at 298.15 K (kcal/mol): -1424.493120684
Atomization free energy at 298.15 K (kcal/mol): -1311.040748502