Molecule SMILES: C1CC(O1)C12CCC1N2
Rotational constants A, B, C (GHz): 3.71979, 1.15073, 1.0711
Dipole moment mu (Debye): 1.6308
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1209.3894
Zero-point vibrational energy (Hartree): 0.172389
Internal energy at 0 K (Hartree): -403.086485
Internal energy at 298.15 K (Hartree): -403.078423
Enthalpy at 298.15 K (Hartree): -403.077479
Free energy at 298.15 K (Hartree): -403.119775
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1887.319913742
Atomization energy at 298.15 K (kcal/mol): -1900.036383627
Atomization enthalpy at 298.15 K (kcal/mol): -1911.29828765
Atomization free energy at 298.15 K (kcal/mol): -1751.96120237