Molecule SMILES: N#CC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.7373, 1.75506, 1.59206
Dipole moment mu (Debye): 4.2865
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 818.4116
Zero-point vibrational energy (Hartree): 0.121032
Internal energy at 0 K (Hartree): -325.508288
Internal energy at 298.15 K (Hartree): -325.502133
Enthalpy at 298.15 K (Hartree): -325.501189
Free energy at 298.15 K (Hartree): -325.538357
Heat capacity at 298.15 K (cal/mol K): 24.81
Atomization energy at 0 K (kcal/mol): -1565.705236008
Atomization energy at 298.15 K (kcal/mol): -1575.175601836
Atomization enthalpy at 298.15 K (kcal/mol): -1583.473153343
Atomization free energy at 298.15 K (kcal/mol): -1464.450383768