Molecule SMILES: CC#CC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.90929, 0.82685, 0.76878
Dipole moment mu (Debye): 4.1924
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1487.0016
Zero-point vibrational energy (Hartree): 0.123103
Internal energy at 0 K (Hartree): -400.719463
Internal energy at 298.15 K (Hartree): -400.710712
Enthalpy at 298.15 K (Hartree): -400.709767
Free energy at 298.15 K (Hartree): -400.755161
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1657.6955453721
Atomization energy at 298.15 K (kcal/mol): -1666.4254505801
Atomization enthalpy at 298.15 K (kcal/mol): -1675.314743074
Atomization free energy at 298.15 K (kcal/mol): -1550.5897992161