Molecule SMILES: CNC(=O)OCCOC
Rotational constants A, B, C (GHz): 4.46254, 0.63532, 0.57711
Dipole moment mu (Debye): 2.6731
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1960.9581
Zero-point vibrational energy (Hartree): 0.168492
Internal energy at 0 K (Hartree): -477.450817
Internal energy at 298.15 K (Hartree): -477.439697
Enthalpy at 298.15 K (Hartree): -477.438753
Free energy at 298.15 K (Hartree): -477.489627
Heat capacity at 298.15 K (cal/mol K): 36.63
Atomization energy at 0 K (kcal/mol): -1842.589817204
Atomization energy at 298.15 K (kcal/mol): -1853.386109549
Atomization enthalpy at 298.15 K (kcal/mol): -1864.648013572
Atomization free energy at 298.15 K (kcal/mol): -1710.182908168