Molecule SMILES: CC1OC2C3CN3CC12
Rotational constants A, B, C (GHz): 2.89319, 1.559, 1.43322
Dipole moment mu (Debye): 1.4808
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1016.2417
Zero-point vibrational energy (Hartree): 0.173032
Internal energy at 0 K (Hartree): -403.110956
Internal energy at 298.15 K (Hartree): -403.103452
Enthalpy at 298.15 K (Hartree): -403.102508
Free energy at 298.15 K (Hartree): -403.14284
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1902.6756864811
Atomization energy at 298.15 K (kcal/mol): -1915.742306388
Atomization enthalpy at 298.15 K (kcal/mol): -1927.004210411
Atomization free energy at 298.15 K (kcal/mol): -1766.434697455