Molecule SMILES: N#CC1C2CC1C2
Rotational constants A, B, C (GHz): 7.06519, 2.04655, 1.94924
Dipole moment mu (Debye): 4.107
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 679.6258
Zero-point vibrational energy (Hartree): 0.11571
Internal energy at 0 K (Hartree): -287.404397
Internal energy at 298.15 K (Hartree): -287.39881
Enthalpy at 298.15 K (Hartree): -287.397866
Free energy at 298.15 K (Hartree): -287.433681
Heat capacity at 298.15 K (cal/mol K): 21.568
Atomization energy at 0 K (kcal/mol): -1404.360749437
Atomization energy at 298.15 K (kcal/mol): -1413.298360124
Atomization enthalpy at 298.15 K (kcal/mol): -1421.003543135
Atomization free energy at 298.15 K (kcal/mol): -1311.740421037