Molecule SMILES: CC1C2CN1CC(C)O2
Rotational constants A, B, C (GHz): 3.24592, 1.26773, 1.21483
Dipole moment mu (Debye): 0.1818
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1174.1715
Zero-point vibrational energy (Hartree): 0.195491
Internal energy at 0 K (Hartree): -404.317857
Internal energy at 298.15 K (Hartree): -404.309434
Enthalpy at 298.15 K (Hartree): -404.30849
Free energy at 298.15 K (Hartree): -404.350397
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -2032.165306176
Atomization energy at 298.15 K (kcal/mol): -2046.4323508001
Atomization enthalpy at 298.15 K (kcal/mol): -2058.880246833
Atomization free energy at 298.15 K (kcal/mol): -1882.965001282