Molecule SMILES: C1CN1C(=O)C2COC2
Rotational constants A, B, C (GHz): 4.15976, 0.96384, 0.90382
Dipole moment mu (Debye): 4.0282
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1326.7852
Zero-point vibrational energy (Hartree): 0.147687
Internal energy at 0 K (Hartree): -439.053002
Internal energy at 298.15 K (Hartree): -439.044363
Enthalpy at 298.15 K (Hartree): -439.043419
Free energy at 298.15 K (Hartree): -439.088146
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1729.9757970461
Atomization energy at 298.15 K (kcal/mol): -1740.552461241
Atomization enthalpy at 298.15 K (kcal/mol): -1750.628373254
Atomization free energy at 298.15 K (kcal/mol): -1608.89542546