Molecule SMILES: NC1(CCO)COC1=O
Rotational constants A, B, C (GHz): 2.57188, 1.07739, 0.98713
Dipole moment mu (Debye): 3.7478
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1278.2916
Zero-point vibrational energy (Hartree): 0.146766
Internal energy at 0 K (Hartree): -476.228411
Internal energy at 298.15 K (Hartree): -476.218884
Enthalpy at 298.15 K (Hartree): -476.21794
Free energy at 298.15 K (Hartree): -476.263174
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1703.370670464
Atomization energy at 298.15 K (kcal/mol): -1713.389479158
Atomization enthalpy at 298.15 K (kcal/mol): -1723.465391171
Atomization free energy at 298.15 K (kcal/mol): -1581.795194277