Molecule SMILES: N#CC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.36652, 1.41202, 1.19265
Dipole moment mu (Debye): 3.2184
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1023.7235
Zero-point vibrational energy (Hartree): 0.114136
Internal energy at 0 K (Hartree): -416.81089
Internal energy at 298.15 K (Hartree): -416.803558
Enthalpy at 298.15 K (Hartree): -416.802613
Free energy at 298.15 K (Hartree): -416.84296
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1566.462639371
Atomization energy at 298.15 K (kcal/mol): -1575.1937995971
Atomization enthalpy at 298.15 K (kcal/mol): -1583.490096086
Atomization free energy at 298.15 K (kcal/mol): -1463.45766453