Molecule SMILES: CN1C2CC=C(CO)C12
Rotational constants A, B, C (GHz): 2.96035, 1.20211, 1.0763
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1214.5242
Zero-point vibrational energy (Hartree): 0.170716
Internal energy at 0 K (Hartree): -403.118827
Internal energy at 298.15 K (Hartree): -403.109928
Enthalpy at 298.15 K (Hartree): -403.108984
Free energy at 298.15 K (Hartree): -403.152413
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1907.61480982
Atomization energy at 298.15 K (kcal/mol): -1919.8060546721
Atomization enthalpy at 298.15 K (kcal/mol): -1931.067958695
Atomization free energy at 298.15 K (kcal/mol): -1772.4418411121