Molecule SMILES: OC1CC(C1O)N1CC1
Rotational constants A, B, C (GHz): 3.5644, 1.02251, 0.89083
Dipole moment mu (Debye): 1.5653
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1341.169
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -440.229719
Internal energy at 298.15 K (Hartree): -440.220613
Enthalpy at 298.15 K (Hartree): -440.219669
Free energy at 298.15 K (Hartree): -440.264071
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1840.5246850851
Atomization energy at 298.15 K (kcal/mol): -1852.5854080651
Atomization enthalpy at 298.15 K (kcal/mol): -1863.847312088
Atomization free energy at 298.15 K (kcal/mol): -1705.576364599