Molecule SMILES: CCC12CC=CC1(C)N2
Rotational constants A, B, C (GHz): 2.4713, 1.49701, 1.10374
Dipole moment mu (Debye): 1.643
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1204.893
Zero-point vibrational energy (Hartree): 0.194157
Internal energy at 0 K (Hartree): -367.209485
Internal energy at 298.15 K (Hartree): -367.200379
Enthalpy at 298.15 K (Hartree): -367.199435
Free energy at 298.15 K (Hartree): -367.24285
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -2100.836753591
Atomization energy at 298.15 K (kcal/mol): -2114.6758370771
Atomization enthalpy at 298.15 K (kcal/mol): -2127.12373311
Atomization free energy at 298.15 K (kcal/mol): -1952.410167294