Molecule SMILES: CC1NC1C1(C)CN1C
Rotational constants A, B, C (GHz): 2.28541, 1.27905, 1.11334
Dipole moment mu (Debye): 2.0645
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1272.3787
Zero-point vibrational energy (Hartree): 0.204623
Internal energy at 0 K (Hartree): -384.415103
Internal energy at 298.15 K (Hartree): -384.405105
Enthalpy at 298.15 K (Hartree): -384.404161
Free energy at 298.15 K (Hartree): -384.449755
Heat capacity at 298.15 K (cal/mol K): 38.024
Atomization energy at 0 K (kcal/mol): -2080.917107895
Atomization energy at 298.15 K (kcal/mol): -2095.0843785881
Atomization enthalpy at 298.15 K (kcal/mol): -2108.125270626
Atomization free energy at 298.15 K (kcal/mol): -1926.304537876