Molecule SMILES: CC12CC3C1N3CCO2
Rotational constants A, B, C (GHz): 2.5813, 1.96639, 1.46294
Dipole moment mu (Debye): 0.922
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 971.903
Zero-point vibrational energy (Hartree): 0.172712
Internal energy at 0 K (Hartree): -403.106236
Internal energy at 298.15 K (Hartree): -403.098826
Enthalpy at 298.15 K (Hartree): -403.097882
Free energy at 298.15 K (Hartree): -403.137501
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1899.7138440011
Atomization energy at 298.15 K (kcal/mol): -1912.839449754
Atomization enthalpy at 298.15 K (kcal/mol): -1924.101353777
Atomization free energy at 298.15 K (kcal/mol): -1763.0844269041