Molecule SMILES: CNC(=O)OCCO
Rotational constants A, B, C (GHz): 5.33312, 0.94226, 0.84313
Dipole moment mu (Debye): 2.8296
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1357.0122
Zero-point vibrational energy (Hartree): 0.140876
Internal energy at 0 K (Hartree): -438.172512
Internal energy at 298.15 K (Hartree): -438.16288
Enthalpy at 298.15 K (Hartree): -438.161936
Free energy at 298.15 K (Hartree): -438.208682
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1572.141595821
Atomization energy at 298.15 K (kcal/mol): -1581.205335817
Atomization enthalpy at 298.15 K (kcal/mol): -1590.688879334
Atomization free energy at 298.15 K (kcal/mol): -1460.576143202