Molecule SMILES: OCC1NC11COC1=O
Rotational constants A, B, C (GHz): 3.79547, 0.97339, 0.87039
Dipole moment mu (Debye): 2.3975
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1303.2887
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -475.007961
Internal energy at 298.15 K (Hartree): -474.999619
Enthalpy at 298.15 K (Hartree): -474.998674
Free energy at 298.15 K (Hartree): -475.041622
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1565.3789313281
Atomization energy at 298.15 K (kcal/mol): -1574.3642326991
Atomization enthalpy at 298.15 K (kcal/mol): -1583.253525193
Atomization free energy at 298.15 K (kcal/mol): -1456.482901995