Molecule SMILES: C(C1CC2OC12)N1CC1
Rotational constants A, B, C (GHz): 4.83317, 0.87039, 0.83679
Dipole moment mu (Debye): 1.9951
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1430.2877
Zero-point vibrational energy (Hartree): 0.170945
Internal energy at 0 K (Hartree): -403.06918
Internal energy at 298.15 K (Hartree): -403.060951
Enthalpy at 298.15 K (Hartree): -403.060007
Free energy at 298.15 K (Hartree): -403.102773
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1876.4608704971
Atomization energy at 298.15 K (kcal/mol): -1889.072546379
Atomization enthalpy at 298.15 K (kcal/mol): -1900.334450402
Atomization free energy at 298.15 K (kcal/mol): -1741.2922943521