Molecule SMILES: CC1(C(N1)(CO)CO)C
Rotational constants A, B, C (GHz): 2.34235, 1.30937, 0.98306
Dipole moment mu (Debye): 2.6653
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1289.5436
Zero-point vibrational energy (Hartree): 0.193053
Internal energy at 0 K (Hartree): -441.457561
Internal energy at 298.15 K (Hartree): -441.447219
Enthalpy at 298.15 K (Hartree): -441.446275
Free energy at 298.15 K (Hartree): -441.492547
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -1983.154970749
Atomization energy at 298.15 K (kcal/mol): -1996.2171980931
Atomization enthalpy at 298.15 K (kcal/mol): -2008.665094126
Atomization free energy at 298.15 K (kcal/mol): -1835.233529197