Molecule SMILES: CC1(CO)OC(=O)C1N
Rotational constants A, B, C (GHz): 2.48666, 1.29051, 1.04723
Dipole moment mu (Debye): 2.3419
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1189.1576
Zero-point vibrational energy (Hartree): 0.146434
Internal energy at 0 K (Hartree): -476.241966
Internal energy at 298.15 K (Hartree): -476.232443
Enthalpy at 298.15 K (Hartree): -476.231499
Free energy at 298.15 K (Hartree): -476.276232
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1711.8765549591
Atomization energy at 298.15 K (kcal/mol): -1721.897873689
Atomization enthalpy at 298.15 K (kcal/mol): -1731.973785702
Atomization free energy at 298.15 K (kcal/mol): -1589.989206799