Molecule SMILES: CC1(N)C(O)COC1=O
Rotational constants A, B, C (GHz): 2.29061, 1.67623, 1.23237
Dipole moment mu (Debye): 3.961
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1051.5664
Zero-point vibrational energy (Hartree): 0.147296
Internal energy at 0 K (Hartree): -476.256758
Internal energy at 298.15 K (Hartree): -476.247585
Enthalpy at 298.15 K (Hartree): -476.246641
Free energy at 298.15 K (Hartree): -476.290191
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1721.158668087
Atomization energy at 298.15 K (kcal/mol): -1731.399614967
Atomization enthalpy at 298.15 K (kcal/mol): -1741.47552698
Atomization free energy at 298.15 K (kcal/mol): -1598.74860493