Molecule SMILES: OCC1NC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.89928, 1.17142, 0.94959
Dipole moment mu (Debye): 3.0155
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1258.5608
Zero-point vibrational energy (Hartree): 0.147121
Internal energy at 0 K (Hartree): -439.05745
Internal energy at 298.15 K (Hartree): -439.0487
Enthalpy at 298.15 K (Hartree): -439.047756
Free energy at 298.15 K (Hartree): -439.091449
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1732.7669570781
Atomization energy at 298.15 K (kcal/mol): -1743.2739677741
Atomization enthalpy at 298.15 K (kcal/mol): -1753.349879787
Atomization free energy at 298.15 K (kcal/mol): -1610.9680876871