Molecule SMILES: OCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.43496, 0.90035, 0.84851
Dipole moment mu (Debye): 4.1759
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1317.8594
Zero-point vibrational energy (Hartree): 0.141642
Internal energy at 0 K (Hartree): -401.016029
Internal energy at 298.15 K (Hartree): -401.007508
Enthalpy at 298.15 K (Hartree): -401.006564
Free energy at 298.15 K (Hartree): -401.049805
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1610.6229577371
Atomization energy at 298.15 K (kcal/mol): -1620.3844877411
Atomization enthalpy at 298.15 K (kcal/mol): -1629.868031258
Atomization free energy at 298.15 K (kcal/mol): -1497.8112722441