Molecule SMILES: CC#CC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.68887, 0.95286, 0.90545
Dipole moment mu (Debye): 1.6313
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1358.0922
Zero-point vibrational energy (Hartree): 0.1478
Internal energy at 0 K (Hartree): -364.733726
Internal energy at 298.15 K (Hartree): -364.725452
Enthalpy at 298.15 K (Hartree): -364.724508
Free energy at 298.15 K (Hartree): -364.768305
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1802.9789390881
Atomization energy at 298.15 K (kcal/mol): -1813.7858990861
Atomization enthalpy at 298.15 K (kcal/mol): -1823.861811099
Atomization free energy at 298.15 K (kcal/mol): -1682.0560722611