Molecule SMILES: O=C1NC2CC1OCC2
Rotational constants A, B, C (GHz): 2.55564, 1.79885, 1.58634
Dipole moment mu (Debye): 4.2841
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 929.2883
Zero-point vibrational energy (Hartree): 0.151728
Internal energy at 0 K (Hartree): -439.129284
Internal energy at 298.15 K (Hartree): -439.12239
Enthalpy at 298.15 K (Hartree): -439.121446
Free energy at 298.15 K (Hartree): -439.160325
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1777.843438584
Atomization energy at 298.15 K (kcal/mol): -1789.515105984
Atomization enthalpy at 298.15 K (kcal/mol): -1799.591017997
Atomization free energy at 298.15 K (kcal/mol): -1654.188397571