Molecule SMILES: CC(CO)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.31548, 1.03632, 0.92397
Dipole moment mu (Debye): 1.8935
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1347.0031
Zero-point vibrational energy (Hartree): 0.19428
Internal energy at 0 K (Hartree): -404.264348
Internal energy at 298.15 K (Hartree): -404.255083
Enthalpy at 298.15 K (Hartree): -404.254139
Free energy at 298.15 K (Hartree): -404.298717
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1998.5879270951
Atomization energy at 298.15 K (kcal/mol): -2012.326609141
Atomization enthalpy at 298.15 K (kcal/mol): -2024.774505174
Atomization free energy at 298.15 K (kcal/mol): -1850.535336162