Molecule SMILES: O=C1OCC1C1CN1
Rotational constants A, B, C (GHz): 4.14539, 1.48525, 1.16034
Dipole moment mu (Debye): 3.114
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 987.267
Zero-point vibrational energy (Hartree): 0.119915
Internal energy at 0 K (Hartree): -399.788892
Internal energy at 298.15 K (Hartree): -399.781748
Enthalpy at 298.15 K (Hartree): -399.780804
Free energy at 298.15 K (Hartree): -399.821109
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1468.435065918
Atomization energy at 298.15 K (kcal/mol): -1477.283570327
Atomization enthalpy at 298.15 K (kcal/mol): -1485.581121834
Atomization free energy at 298.15 K (kcal/mol): -1368.016055666