Molecule SMILES: C#CC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.69897, 1.66056, 1.33546
Dipole moment mu (Debye): 1.7478
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 987.2802
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -400.715329
Internal energy at 298.15 K (Hartree): -400.707836
Enthalpy at 298.15 K (Hartree): -400.706892
Free energy at 298.15 K (Hartree): -400.747409
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1655.1014231661
Atomization energy at 298.15 K (kcal/mol): -1664.6207346961
Atomization enthalpy at 298.15 K (kcal/mol): -1673.510654699
Atomization free energy at 298.15 K (kcal/mol): -1545.7253494481