Molecule SMILES: CCC1OC1C1CN1
Rotational constants A, B, C (GHz): 4.20656, 1.30641, 1.17626
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1098.8501
Zero-point vibrational energy (Hartree): 0.165689
Internal energy at 0 K (Hartree): -365.017413
Internal energy at 298.15 K (Hartree): -365.009113
Enthalpy at 298.15 K (Hartree): -365.008169
Free energy at 298.15 K (Hartree): -365.050484
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1747.824663042
Atomization energy at 298.15 K (kcal/mol): -1759.502605532
Atomization enthalpy at 298.15 K (kcal/mol): -1770.172141059
Atomization free energy at 298.15 K (kcal/mol): -1621.455645604