Molecule SMILES: O=C1NC2CC11COC21
Rotational constants A, B, C (GHz): 2.44943, 2.23769, 1.60342
Dipole moment mu (Debye): 3.7514
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 863.0718
Zero-point vibrational energy (Hartree): 0.125885
Internal energy at 0 K (Hartree): -437.794134
Internal energy at 298.15 K (Hartree): -437.787597
Enthalpy at 298.15 K (Hartree): -437.786653
Free energy at 298.15 K (Hartree): -437.824692
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1567.876417148
Atomization energy at 298.15 K (kcal/mol): -1577.994999773
Atomization enthalpy at 298.15 K (kcal/mol): -1586.884919776
Atomization free energy at 298.15 K (kcal/mol): -1457.2892510601