Molecule SMILES: N#CC12CC1CCO2
Rotational constants A, B, C (GHz): 4.32626, 1.72189, 1.50131
Dipole moment mu (Debye): 5.0868
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 854.5433
Zero-point vibrational energy (Hartree): 0.120375
Internal energy at 0 K (Hartree): -362.662378
Internal energy at 298.15 K (Hartree): -362.655673
Enthalpy at 298.15 K (Hartree): -362.654728
Free energy at 298.15 K (Hartree): -362.693191
Heat capacity at 298.15 K (cal/mol K): 25.599
Atomization energy at 0 K (kcal/mol): -1525.722245055
Atomization energy at 298.15 K (kcal/mol): -1534.846853424
Atomization enthalpy at 298.15 K (kcal/mol): -1543.143777422
Atomization free energy at 298.15 K (kcal/mol): -1424.678235839