Molecule SMILES: CC12CC1C=CC(=O)N2
Rotational constants A, B, C (GHz): 2.79058, 1.55272, 1.15518
Dipole moment mu (Debye): 4.3708
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1085.2761
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -401.990542
Internal energy at 298.15 K (Hartree): -401.982646
Enthalpy at 298.15 K (Hartree): -401.981702
Free energy at 298.15 K (Hartree): -402.022662
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1827.4574376691
Atomization energy at 298.15 K (kcal/mol): -1838.5009685601
Atomization enthalpy at 298.15 K (kcal/mol): -1848.576880573
Atomization free energy at 298.15 K (kcal/mol): -1704.7355025391