Molecule SMILES: OC1CN2C1C21CCC1
Rotational constants A, B, C (GHz): 4.09153, 1.06378, 1.05205
Dipole moment mu (Debye): 1.0032
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1234.2776
Zero-point vibrational energy (Hartree): 0.171416
Internal energy at 0 K (Hartree): -403.083537
Internal energy at 298.15 K (Hartree): -403.075382
Enthalpy at 298.15 K (Hartree): -403.074437
Free energy at 298.15 K (Hartree): -403.116244
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1885.47001721
Atomization energy at 298.15 K (kcal/mol): -1898.128128758
Atomization enthalpy at 298.15 K (kcal/mol): -1909.389405272
Atomization free energy at 298.15 K (kcal/mol): -1749.745468091