Molecule SMILES: CC1(O)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.14374, 1.88319, 1.60122
Dipole moment mu (Debye): 1.5226
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 837.5976
Zero-point vibrational energy (Hartree): 0.141219
Internal energy at 0 K (Hartree): -363.754165
Internal energy at 298.15 K (Hartree): -363.746852
Enthalpy at 298.15 K (Hartree): -363.745908
Free energy at 298.15 K (Hartree): -363.785194
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1582.9767937241
Atomization energy at 298.15 K (kcal/mol): -1593.496982109
Atomization enthalpy at 298.15 K (kcal/mol): -1602.980525626
Atomization free energy at 298.15 K (kcal/mol): -1468.69736468