Molecule SMILES: O=CC12CCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.43835, 1.42099, 1.11397
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1118.9994
Zero-point vibrational energy (Hartree): 0.122627
Internal energy at 0 K (Hartree): -400.684877
Internal energy at 298.15 K (Hartree): -400.676543
Enthalpy at 298.15 K (Hartree): -400.675599
Free energy at 298.15 K (Hartree): -400.717897
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1635.992519098
Atomization energy at 298.15 K (kcal/mol): -1644.9840955591
Atomization enthalpy at 298.15 K (kcal/mol): -1653.874015562
Atomization free energy at 298.15 K (kcal/mol): -1527.2063038401