Molecule SMILES: O=CC1N2CCC12C#C
Rotational constants A, B, C (GHz): 3.15479, 1.30498, 1.12931
Dipole moment mu (Debye): 1.5955
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1098.1096
Zero-point vibrational energy (Hartree): 0.122575
Internal energy at 0 K (Hartree): -400.670319
Internal energy at 298.15 K (Hartree): -400.662033
Enthalpy at 298.15 K (Hartree): -400.661089
Free energy at 298.15 K (Hartree): -400.703245
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1626.857243076
Atomization energy at 298.15 K (kcal/mol): -1635.8789399691
Atomization enthalpy at 298.15 K (kcal/mol): -1644.768859972
Atomization free energy at 298.15 K (kcal/mol): -1518.012041972