Molecule SMILES: CC12CN3CC(C)(O1)C23
Rotational constants A, B, C (GHz): 2.70606, 1.8399, 1.34039
Dipole moment mu (Debye): 0.8989
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1023.6021
Zero-point vibrational energy (Hartree): 0.170374
Internal energy at 0 K (Hartree): -403.09354
Internal energy at 298.15 K (Hartree): -403.085511
Enthalpy at 298.15 K (Hartree): -403.084567
Free energy at 298.15 K (Hartree): -403.125403
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1891.7469897371
Atomization energy at 298.15 K (kcal/mol): -1904.4841674191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.746071442
Atomization free energy at 298.15 K (kcal/mol): -1755.492823022