Molecule SMILES: CC(O)C12CN(C1)C2C
Rotational constants A, B, C (GHz): 2.51505, 1.3268, 1.12711
Dipole moment mu (Debye): 2.9294
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1219.2364
Zero-point vibrational energy (Hartree): 0.19344
Internal energy at 0 K (Hartree): -404.270541
Internal energy at 298.15 K (Hartree): -404.261077
Enthalpy at 298.15 K (Hartree): -404.260133
Free energy at 298.15 K (Hartree): -404.304801
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -2002.474090332
Atomization energy at 298.15 K (kcal/mol): -2016.087898087
Atomization enthalpy at 298.15 K (kcal/mol): -2028.53579412
Atomization free energy at 298.15 K (kcal/mol): -1854.353100918