Molecule SMILES: OCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.36482, 1.75686, 1.2992
Dipole moment mu (Debye): 2.6311
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 917.0134
Zero-point vibrational energy (Hartree): 0.118514
Internal energy at 0 K (Hartree): -399.756113
Internal energy at 298.15 K (Hartree): -399.748759
Enthalpy at 298.15 K (Hartree): -399.747815
Free energy at 298.15 K (Hartree): -399.788077
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1447.8659484071
Atomization energy at 298.15 K (kcal/mol): -1456.5826759261
Atomization enthalpy at 298.15 K (kcal/mol): -1464.880227433
Atomization free energy at 298.15 K (kcal/mol): -1347.288178378