Molecule SMILES: OC1CC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.2086, 1.73336, 1.39162
Dipole moment mu (Debye): 2.3822
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 946.3516
Zero-point vibrational energy (Hartree): 0.15015
Internal energy at 0 K (Hartree): -401.872272
Internal energy at 298.15 K (Hartree): -401.865426
Enthalpy at 298.15 K (Hartree): -401.864482
Free energy at 298.15 K (Hartree): -401.903606
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1753.2419482391
Atomization energy at 298.15 K (kcal/mol): -1764.9443635801
Atomization enthalpy at 298.15 K (kcal/mol): -1775.020275593
Atomization free energy at 298.15 K (kcal/mol): -1630.0267910351