Molecule SMILES: C1C2CN3CC4OC1C234
Rotational constants A, B, C (GHz): 2.8946, 2.08696, 1.42818
Dipole moment mu (Debye): 2.148
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.1325
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.0786
Electronic spatial extent r2 (Bohr^2): 915.8811
Zero-point vibrational energy (Hartree): 0.14686
Internal energy at 0 K (Hartree): -401.792449
Internal energy at 298.15 K (Hartree): -401.785191
Enthalpy at 298.15 K (Hartree): -401.784247
Free energy at 298.15 K (Hartree): -401.823773
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1703.152297332
Atomization energy at 298.15 K (kcal/mol): -1714.5961789651
Atomization enthalpy at 298.15 K (kcal/mol): -1724.672090978
Atomization free energy at 298.15 K (kcal/mol): -1579.9308650381