Molecule SMILES: CC#CC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 4.76423, 0.81376, 0.76892
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1495.9874
Zero-point vibrational energy (Hartree): 0.122789
Internal energy at 0 K (Hartree): -400.699286
Internal energy at 298.15 K (Hartree): -400.690505
Enthalpy at 298.15 K (Hartree): -400.689561
Free energy at 298.15 K (Hartree): -400.734389
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1645.034296279
Atomization energy at 298.15 K (kcal/mol): -1653.7453762171
Atomization enthalpy at 298.15 K (kcal/mol): -1662.63529622
Atomization free energy at 298.15 K (kcal/mol): -1537.5551822681