Molecule SMILES: CC(O)C12C3CN1CC23
Rotational constants A, B, C (GHz): 3.03457, 1.38071, 1.24508
Dipole moment mu (Debye): 1.5099
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1102.334
Zero-point vibrational energy (Hartree): 0.171226
Internal energy at 0 K (Hartree): -403.06951
Internal energy at 298.15 K (Hartree): -403.061153
Enthalpy at 298.15 K (Hartree): -403.060208
Free energy at 298.15 K (Hartree): -403.102481
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1876.667948467
Atomization energy at 298.15 K (kcal/mol): -1889.199303197
Atomization enthalpy at 298.15 K (kcal/mol): -1900.460579711
Atomization free energy at 298.15 K (kcal/mol): -1741.109061724