Molecule SMILES: OCC1CC2N1CC2=O
Rotational constants A, B, C (GHz): 3.31536, 1.06995, 1.04024
Dipole moment mu (Debye): 2.6089
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1213.2627
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -439.0409
Internal energy at 298.15 K (Hartree): -439.032519
Enthalpy at 298.15 K (Hartree): -439.031575
Free energy at 298.15 K (Hartree): -439.074711
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1722.3816831281
Atomization energy at 298.15 K (kcal/mol): -1733.120244645
Atomization enthalpy at 298.15 K (kcal/mol): -1743.196156658
Atomization free energy at 298.15 K (kcal/mol): -1600.4648420451