Molecule SMILES: O=C1CCC2OCC2N1
Rotational constants A, B, C (GHz): 3.44694, 1.34077, 1.05506
Dipole moment mu (Debye): 2.4772
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1117.0146
Zero-point vibrational energy (Hartree): 0.150489
Internal energy at 0 K (Hartree): -439.112027
Internal energy at 298.15 K (Hartree): -439.104479
Enthalpy at 298.15 K (Hartree): -439.103535
Free energy at 298.15 K (Hartree): -439.144573
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1767.0145157711
Atomization energy at 298.15 K (kcal/mol): -1778.2757922851
Atomization enthalpy at 298.15 K (kcal/mol): -1788.351704298
Atomization free energy at 298.15 K (kcal/mol): -1644.303875803