Molecule SMILES: CCC1N2C3CC3C12C
Rotational constants A, B, C (GHz): 2.42684, 1.3916, 1.06453
Dipole moment mu (Debye): 1.5155
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1256.2819
Zero-point vibrational energy (Hartree): 0.193503
Internal energy at 0 K (Hartree): -367.124416
Internal energy at 298.15 K (Hartree): -367.11537
Enthalpy at 298.15 K (Hartree): -367.114426
Free energy at 298.15 K (Hartree): -367.157919
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -2047.45519047
Atomization energy at 298.15 K (kcal/mol): -2061.331924496
Atomization enthalpy at 298.15 K (kcal/mol): -2073.779820529
Atomization free energy at 298.15 K (kcal/mol): -1899.115200415