Molecule SMILES: CC12CN1C1CC(O)C21
Rotational constants A, B, C (GHz): 2.70536, 1.57142, 1.344
Dipole moment mu (Debye): 2.3914
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1051.267
Zero-point vibrational energy (Hartree): 0.171009
Internal energy at 0 K (Hartree): -403.075813
Internal energy at 298.15 K (Hartree): -403.067622
Enthalpy at 298.15 K (Hartree): -403.066678
Free energy at 298.15 K (Hartree): -403.107981
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1880.623137694
Atomization energy at 298.15 K (kcal/mol): -1893.258658918
Atomization enthalpy at 298.15 K (kcal/mol): -1904.520562941
Atomization free energy at 298.15 K (kcal/mol): -1744.560361224