Molecule SMILES: CCOC(=O)C(C)N
Rotational constants A, B, C (GHz): 4.14426, 1.09749, 0.9552
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1283.1705
Zero-point vibrational energy (Hartree): 0.163748
Internal energy at 0 K (Hartree): -402.237276
Internal energy at 298.15 K (Hartree): -402.227312
Enthalpy at 298.15 K (Hartree): -402.226368
Free energy at 298.15 K (Hartree): -402.273203
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1749.1148215461
Atomization energy at 298.15 K (kcal/mol): -1759.747961551
Atomization enthalpy at 298.15 K (kcal/mol): -1770.417497078
Atomization free energy at 298.15 K (kcal/mol): -1624.28194614