Molecule SMILES: CC(O)C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.6872, 1.41746, 1.24577
Dipole moment mu (Debye): 1.9548
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1042.2423
Zero-point vibrational energy (Hartree): 0.1468
Internal energy at 0 K (Hartree): -401.822379
Internal energy at 298.15 K (Hartree): -401.814534
Enthalpy at 298.15 K (Hartree): -401.81359
Free energy at 298.15 K (Hartree): -401.854828
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1721.9336417021
Atomization energy at 298.15 K (kcal/mol): -1733.009175552
Atomization enthalpy at 298.15 K (kcal/mol): -1743.085087565
Atomization free energy at 298.15 K (kcal/mol): -1599.418157033