Molecule SMILES: CC12CN1C1(C)C(O)C21
Rotational constants A, B, C (GHz): 2.33583, 1.60456, 1.27579
Dipole moment mu (Debye): 2.4908
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1103.251
Zero-point vibrational energy (Hartree): 0.168912
Internal energy at 0 K (Hartree): -403.063475
Internal energy at 298.15 K (Hartree): -403.054444
Enthalpy at 298.15 K (Hartree): -403.0535
Free energy at 298.15 K (Hartree): -403.096399
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1872.880931652
Atomization energy at 298.15 K (kcal/mol): -1884.989345316
Atomization enthalpy at 298.15 K (kcal/mol): -1896.251249339
Atomization free energy at 298.15 K (kcal/mol): -1737.2925519861