Molecule SMILES: OCCC1CN1CC=O
Rotational constants A, B, C (GHz): 3.98844, 0.62183, 0.57166
Dipole moment mu (Debye): 3.9404
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1905.8728
Zero-point vibrational energy (Hartree): 0.168065
Internal energy at 0 K (Hartree): -440.247398
Internal energy at 298.15 K (Hartree): -440.237097
Enthalpy at 298.15 K (Hartree): -440.236153
Free energy at 298.15 K (Hartree): -440.284368
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1851.618416696
Atomization energy at 298.15 K (kcal/mol): -1862.9292664211
Atomization enthalpy at 298.15 K (kcal/mol): -1874.191170444
Atomization free energy at 298.15 K (kcal/mol): -1718.3129147721