Molecule SMILES: CC1(CC1O)N1CC1
Rotational constants A, B, C (GHz): 3.85278, 1.50996, 1.31309
Dipole moment mu (Debye): 0.909
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 997.9099
Zero-point vibrational energy (Hartree): 0.163933
Internal energy at 0 K (Hartree): -365.007055
Internal energy at 298.15 K (Hartree): -364.99858
Enthalpy at 298.15 K (Hartree): -364.997635
Free energy at 298.15 K (Hartree): -365.039596
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1741.32492482
Atomization energy at 298.15 K (kcal/mol): -1752.893053235
Atomization enthalpy at 298.15 K (kcal/mol): -1763.561961253
Atomization free energy at 298.15 K (kcal/mol): -1614.6233276121