Molecule SMILES: N#CC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.37684, 1.09093, 1.00731
Dipole moment mu (Debye): 2.8161
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1168.2193
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -400.712348
Internal energy at 298.15 K (Hartree): -400.704776
Enthalpy at 298.15 K (Hartree): -400.703832
Free energy at 298.15 K (Hartree): -400.744515
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1653.2308188371
Atomization energy at 298.15 K (kcal/mol): -1662.700557156
Atomization enthalpy at 298.15 K (kcal/mol): -1671.590477159
Atomization free energy at 298.15 K (kcal/mol): -1543.909338402