Molecule SMILES: N#CC1CCC=C1
Rotational constants A, B, C (GHz): 6.56552, 1.91412, 1.60177
Dipole moment mu (Debye): 4.302
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 755.4208
Zero-point vibrational energy (Hartree): 0.11541
Internal energy at 0 K (Hartree): -287.469473
Internal energy at 298.15 K (Hartree): -287.463234
Enthalpy at 298.15 K (Hartree): -287.46229
Free energy at 298.15 K (Hartree): -287.499782
Heat capacity at 298.15 K (cal/mol K): 22.858
Atomization energy at 0 K (kcal/mol): -1445.196525121
Atomization energy at 298.15 K (kcal/mol): -1453.72499994
Atomization enthalpy at 298.15 K (kcal/mol): -1461.430182951
Atomization free energy at 298.15 K (kcal/mol): -1353.219393446