Molecule SMILES: N#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.99438, 2.27301, 1.94738
Dipole moment mu (Debye): 4.5933
Isotropic polarizability alpha (Bohr^3): 55.81
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 650.329
Zero-point vibrational energy (Hartree): 0.090625
Internal energy at 0 K (Hartree): -323.338627
Internal energy at 298.15 K (Hartree): -323.33283
Enthalpy at 298.15 K (Hartree): -323.331885
Free energy at 298.15 K (Hartree): -323.368166
Heat capacity at 298.15 K (cal/mol K): 21.459
Atomization energy at 0 K (kcal/mol): -1226.756249658
Atomization energy at 298.15 K (kcal/mol): -1233.784350458
Atomization enthalpy at 298.15 K (kcal/mol): -1240.30291395
Atomization free energy at 298.15 K (kcal/mol): -1147.410874153