Molecule SMILES: CC12CN3CC(O1)C23C
Rotational constants A, B, C (GHz): 2.36001, 1.87363, 1.62135
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 976.3273
Zero-point vibrational energy (Hartree): 0.170548
Internal energy at 0 K (Hartree): -403.093299
Internal energy at 298.15 K (Hartree): -403.085197
Enthalpy at 298.15 K (Hartree): -403.084253
Free energy at 298.15 K (Hartree): -403.125251
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1891.595760068
Atomization energy at 298.15 K (kcal/mol): -1904.2871295931
Atomization enthalpy at 298.15 K (kcal/mol): -1915.549033616
Atomization free energy at 298.15 K (kcal/mol): -1755.397441654