Molecule SMILES: CC1OCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.57607, 1.16549, 1.0724
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1208.9848
Zero-point vibrational energy (Hartree): 0.171809
Internal energy at 0 K (Hartree): -440.259992
Internal energy at 298.15 K (Hartree): -440.251328
Enthalpy at 298.15 K (Hartree): -440.250384
Free energy at 298.15 K (Hartree): -440.294328
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1859.5212650421
Atomization energy at 298.15 K (kcal/mol): -1871.8593470001
Atomization enthalpy at 298.15 K (kcal/mol): -1883.121251023
Atomization free energy at 298.15 K (kcal/mol): -1724.562904412