Molecule SMILES: N#CC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 4.62609, 1.08422, 1.00725
Dipole moment mu (Debye): 3.9116
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1151.446
Zero-point vibrational energy (Hartree): 0.112821
Internal energy at 0 K (Hartree): -416.748946
Internal energy at 298.15 K (Hartree): -416.741494
Enthalpy at 298.15 K (Hartree): -416.74055
Free energy at 298.15 K (Hartree): -416.781061
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1527.592221875
Atomization energy at 298.15 K (kcal/mol): -1536.248081021
Atomization enthalpy at 298.15 K (kcal/mol): -1544.545005019
Atomization free energy at 298.15 K (kcal/mol): -1424.6154849391