Molecule SMILES: CN1CC1CCOC=O
Rotational constants A, B, C (GHz): 5.02682, 0.60533, 0.5721
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1908.2479
Zero-point vibrational energy (Hartree): 0.169261
Internal energy at 0 K (Hartree): -440.269387
Internal energy at 298.15 K (Hartree): -440.259522
Enthalpy at 298.15 K (Hartree): -440.258578
Free energy at 298.15 K (Hartree): -440.30572
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -1865.416712097
Atomization energy at 298.15 K (kcal/mol): -1877.0011557461
Atomization enthalpy at 298.15 K (kcal/mol): -1888.263059769
Atomization free energy at 298.15 K (kcal/mol): -1731.71148694