Molecule SMILES: OCC1(CCC=O)CN1
Rotational constants A, B, C (GHz): 2.95479, 0.79953, 0.68805
Dipole moment mu (Debye): 2.9265
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1631.5403
Zero-point vibrational energy (Hartree): 0.168905
Internal energy at 0 K (Hartree): -440.258491
Internal energy at 298.15 K (Hartree): -440.248365
Enthalpy at 298.15 K (Hartree): -440.247421
Free energy at 298.15 K (Hartree): -440.294917
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1858.5793740331
Atomization energy at 298.15 K (kcal/mol): -1870.0000378331
Atomization enthalpy at 298.15 K (kcal/mol): -1881.261941856
Atomization free energy at 298.15 K (kcal/mol): -1724.932507213