Molecule SMILES: OC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 5.92509, 1.13708, 1.05543
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1146.9752
Zero-point vibrational energy (Hartree): 0.16547
Internal energy at 0 K (Hartree): -365.012804
Internal energy at 298.15 K (Hartree): -365.004867
Enthalpy at 298.15 K (Hartree): -365.003923
Free energy at 298.15 K (Hartree): -365.045276
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1744.9324740611
Atomization energy at 298.15 K (kcal/mol): -1756.838202318
Atomization enthalpy at 298.15 K (kcal/mol): -1767.507737845
Atomization free energy at 298.15 K (kcal/mol): -1618.187578732