Molecule SMILES: O=CC#CC12CCC1N2
Rotational constants A, B, C (GHz): 5.25211, 0.71661, 0.67214
Dipole moment mu (Debye): 4.3757
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1630.9996
Zero-point vibrational energy (Hartree): 0.123676
Internal energy at 0 K (Hartree): -400.683139
Internal energy at 298.15 K (Hartree): -400.674704
Enthalpy at 298.15 K (Hartree): -400.673759
Free energy at 298.15 K (Hartree): -400.717422
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1634.901908456
Atomization energy at 298.15 K (kcal/mol): -1643.8301065081
Atomization enthalpy at 298.15 K (kcal/mol): -1652.719399002
Atomization free energy at 298.15 K (kcal/mol): -1526.908237065