Molecule SMILES: CCC12CC=C(C)C1N2
Rotational constants A, B, C (GHz): 3.9631, 1.05371, 0.93963
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1361.1848
Zero-point vibrational energy (Hartree): 0.194581
Internal energy at 0 K (Hartree): -367.215403
Internal energy at 298.15 K (Hartree): -367.206245
Enthalpy at 298.15 K (Hartree): -367.2053
Free energy at 298.15 K (Hartree): -367.249053
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -2104.550351853
Atomization energy at 298.15 K (kcal/mol): -2118.3568048711
Atomization enthalpy at 298.15 K (kcal/mol): -2130.804073395
Atomization free energy at 298.15 K (kcal/mol): -1956.3026056211