Molecule SMILES: OCC1NC2CC2C1=O
Rotational constants A, B, C (GHz): 2.41798, 1.49791, 1.1066
Dipole moment mu (Debye): 3.8448
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1118.5548
Zero-point vibrational energy (Hartree): 0.149042
Internal energy at 0 K (Hartree): -439.079275
Internal energy at 298.15 K (Hartree): -439.071205
Enthalpy at 298.15 K (Hartree): -439.070261
Free energy at 298.15 K (Hartree): -439.112206
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1746.462341003
Atomization energy at 298.15 K (kcal/mol): -1757.3960578191
Atomization enthalpy at 298.15 K (kcal/mol): -1767.471969832
Atomization free energy at 298.15 K (kcal/mol): -1623.9932920001