Molecule SMILES: O=C1CN2CCC12C#C
Rotational constants A, B, C (GHz): 2.18258, 1.77158, 1.28975
Dipole moment mu (Debye): 1.9076
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1025.2195
Zero-point vibrational energy (Hartree): 0.122671
Internal energy at 0 K (Hartree): -400.680572
Internal energy at 298.15 K (Hartree): -400.672452
Enthalpy at 298.15 K (Hartree): -400.671508
Free energy at 298.15 K (Hartree): -400.713589
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1633.291092853
Atomization energy at 298.15 K (kcal/mol): -1642.41695624
Atomization enthalpy at 298.15 K (kcal/mol): -1651.306876243
Atomization free energy at 298.15 K (kcal/mol): -1524.502995068