Molecule SMILES: CC12CN3CC3CC1O2
Rotational constants A, B, C (GHz): 3.00067, 1.57704, 1.30433
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1048.6159
Zero-point vibrational energy (Hartree): 0.172251
Internal energy at 0 K (Hartree): -403.119283
Internal energy at 298.15 K (Hartree): -403.111452
Enthalpy at 298.15 K (Hartree): -403.110508
Free energy at 298.15 K (Hartree): -403.15108
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1907.900953924
Atomization energy at 298.15 K (kcal/mol): -1920.762378388
Atomization enthalpy at 298.15 K (kcal/mol): -1932.024282411
Atomization free energy at 298.15 K (kcal/mol): -1771.605371615