Molecule SMILES: N#CC#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.85148, 0.74393, 0.70585
Dipole moment mu (Debye): 5.7146
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1527.1086
Zero-point vibrational energy (Hartree): 0.10076
Internal energy at 0 K (Hartree): -399.487409
Internal energy at 298.15 K (Hartree): -399.479664
Enthalpy at 298.15 K (Hartree): -399.47872
Free energy at 298.15 K (Hartree): -399.52033
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1512.4221918001
Atomization energy at 298.15 K (kcal/mol): -1520.0062655741
Atomization enthalpy at 298.15 K (kcal/mol): -1527.710193567
Atomization free energy at 298.15 K (kcal/mol): -1416.944814923