Molecule SMILES: C1CN1C1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.76403, 1.36135, 1.31217
Dipole moment mu (Debye): 1.2358
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1055.6091
Zero-point vibrational energy (Hartree): 0.172917
Internal energy at 0 K (Hartree): -365.922412
Internal energy at 298.15 K (Hartree): -365.915201
Enthalpy at 298.15 K (Hartree): -365.914257
Free energy at 298.15 K (Hartree): -365.954143
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1921.038482348
Atomization energy at 298.15 K (kcal/mol): -1934.2895899011
Atomization enthalpy at 298.15 K (kcal/mol): -1945.551493924
Atomization free energy at 298.15 K (kcal/mol): -1784.957508117