Molecule SMILES: CC12CC3C(O1)C1C2N31
Rotational constants A, B, C (GHz): 3.15143, 1.90424, 1.89023
Dipole moment mu (Debye): 0.6329
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 846.866
Zero-point vibrational energy (Hartree): 0.150351
Internal energy at 0 K (Hartree): -401.917174
Internal energy at 298.15 K (Hartree): -401.910916
Enthalpy at 298.15 K (Hartree): -401.909972
Free energy at 298.15 K (Hartree): -401.947335
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1781.4183573571
Atomization energy at 298.15 K (kcal/mol): -1793.4897479901
Atomization enthalpy at 298.15 K (kcal/mol): -1803.565660003
Atomization free energy at 298.15 K (kcal/mol): -1657.4671320961