Molecule SMILES: CN1C2CCC1C2O
Rotational constants A, B, C (GHz): 3.02815, 2.15595, 1.73347
Dipole moment mu (Debye): 1.6986
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 852.327
Zero-point vibrational energy (Hartree): 0.166714
Internal energy at 0 K (Hartree): -365.018993
Internal energy at 298.15 K (Hartree): -365.011595
Enthalpy at 298.15 K (Hartree): -365.010651
Free energy at 298.15 K (Hartree): -365.049977
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1748.816127262
Atomization energy at 298.15 K (kcal/mol): -1761.06008287
Atomization enthalpy at 298.15 K (kcal/mol): -1771.729618397
Atomization free energy at 298.15 K (kcal/mol): -1621.137498541