Molecule SMILES: CC12CN1C(C2)C1CO1
Rotational constants A, B, C (GHz): 3.49308, 1.1726, 1.053
Dipole moment mu (Debye): 2.3295
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1218.9821
Zero-point vibrational energy (Hartree): 0.170565
Internal energy at 0 K (Hartree): -403.083931
Internal energy at 298.15 K (Hartree): -403.075499
Enthalpy at 298.15 K (Hartree): -403.074554
Free energy at 298.15 K (Hartree): -403.117112
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1885.717255756
Atomization energy at 298.15 K (kcal/mol): -1898.201547311
Atomization enthalpy at 298.15 K (kcal/mol): -1909.462823825
Atomization free energy at 298.15 K (kcal/mol): -1750.2901459031