Molecule SMILES: CC1(COC(=O)N1C)C
Rotational constants A, B, C (GHz): 2.40064, 1.57266, 1.2154
Dipole moment mu (Debye): 5.021
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1111.4328
Zero-point vibrational energy (Hartree): 0.170468
Internal energy at 0 K (Hartree): -440.348795
Internal energy at 298.15 K (Hartree): -440.339406
Enthalpy at 298.15 K (Hartree): -440.338462
Free energy at 298.15 K (Hartree): -440.382635
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1915.245946769
Atomization energy at 298.15 K (kcal/mol): -1927.129084702
Atomization enthalpy at 298.15 K (kcal/mol): -1938.390988725
Atomization free energy at 298.15 K (kcal/mol): -1779.976341675