Molecule SMILES: CC(O)C(O)CN1CC1
Rotational constants A, B, C (GHz): 3.54455, 0.85426, 0.72689
Dipole moment mu (Debye): 1.1432
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1600.2506
Zero-point vibrational energy (Hartree): 0.191998
Internal energy at 0 K (Hartree): -441.4467
Internal energy at 298.15 K (Hartree): -441.436214
Enthalpy at 298.15 K (Hartree): -441.43527
Free energy at 298.15 K (Hartree): -441.482755
Heat capacity at 298.15 K (cal/mol K): 38.458
Atomization energy at 0 K (kcal/mol): -1976.3395955001
Atomization energy at 298.15 K (kcal/mol): -1989.311461548
Atomization enthalpy at 298.15 K (kcal/mol): -2001.759357581
Atomization free energy at 298.15 K (kcal/mol): -1829.088961069