Molecule SMILES: C#CC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.79701, 1.465, 1.26164
Dipole moment mu (Debye): 1.891
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 990.8984
Zero-point vibrational energy (Hartree): 0.125348
Internal energy at 0 K (Hartree): -400.705161
Internal energy at 298.15 K (Hartree): -400.698105
Enthalpy at 298.15 K (Hartree): -400.69716
Free energy at 298.15 K (Hartree): -400.736333
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1648.720911654
Atomization energy at 298.15 K (kcal/mol): -1658.5144446171
Atomization enthalpy at 298.15 K (kcal/mol): -1667.403737111
Atomization free energy at 298.15 K (kcal/mol): -1538.7750597641