Molecule SMILES: O=C1NC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.04891, 1.6716, 1.48746
Dipole moment mu (Debye): 4.4385
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 915.4403
Zero-point vibrational energy (Hartree): 0.12661
Internal energy at 0 K (Hartree): -437.896201
Internal energy at 298.15 K (Hartree): -437.889496
Enthalpy at 298.15 K (Hartree): -437.888552
Free energy at 298.15 K (Hartree): -437.927349
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1631.924378251
Atomization energy at 298.15 K (kcal/mol): -1641.937539364
Atomization enthalpy at 298.15 K (kcal/mol): -1650.827459367
Atomization free energy at 298.15 K (kcal/mol): -1521.707442473