Molecule SMILES: CC1C2C3C4CC1C4N23
Rotational constants A, B, C (GHz): 2.81507, 1.99817, 1.59657
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 925.1023
Zero-point vibrational energy (Hartree): 0.174386
Internal energy at 0 K (Hartree): -365.965691
Internal energy at 298.15 K (Hartree): -365.958987
Enthalpy at 298.15 K (Hartree): -365.958043
Free energy at 298.15 K (Hartree): -365.996387
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1948.1964443591
Atomization energy at 298.15 K (kcal/mol): -1961.7656989751
Atomization enthalpy at 298.15 K (kcal/mol): -1973.027602998
Atomization free energy at 298.15 K (kcal/mol): -1811.4659983131