Molecule SMILES: OCC1NC2C1OC2=O
Rotational constants A, B, C (GHz): 3.3139, 1.13493, 1.12796
Dipole moment mu (Debye): 4.2699
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1129.1987
Zero-point vibrational energy (Hartree): 0.125184
Internal energy at 0 K (Hartree): -475.000734
Internal energy at 298.15 K (Hartree): -474.992971
Enthalpy at 298.15 K (Hartree): -474.992027
Free energy at 298.15 K (Hartree): -475.033602
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1560.8439237851
Atomization energy at 298.15 K (kcal/mol): -1570.192552867
Atomization enthalpy at 298.15 K (kcal/mol): -1579.08247287
Atomization free energy at 298.15 K (kcal/mol): -1451.450279815