Molecule SMILES: CC(O)C(O)CC1CN1
Rotational constants A, B, C (GHz): 3.09713, 0.83183, 0.72824
Dipole moment mu (Debye): 1.8136
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1626.9737
Zero-point vibrational energy (Hartree): 0.19224
Internal energy at 0 K (Hartree): -441.451942
Internal energy at 298.15 K (Hartree): -441.44135
Enthalpy at 298.15 K (Hartree): -441.440406
Free energy at 298.15 K (Hartree): -441.488079
Heat capacity at 298.15 K (cal/mol K): 38.735
Atomization energy at 0 K (kcal/mol): -1979.628997678
Atomization energy at 298.15 K (kcal/mol): -1992.534347772
Atomization enthalpy at 298.15 K (kcal/mol): -2004.982243805
Atomization free energy at 298.15 K (kcal/mol): -1832.429818985