Molecule SMILES: CC1(CN1)C1C2CCN12
Rotational constants A, B, C (GHz): 2.91677, 1.40469, 1.26825
Dipole moment mu (Debye): 1.9593
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1109.5139
Zero-point vibrational energy (Hartree): 0.183717
Internal energy at 0 K (Hartree): -383.192307
Internal energy at 298.15 K (Hartree): -383.183914
Enthalpy at 298.15 K (Hartree): -383.18297
Free energy at 298.15 K (Hartree): -383.225172
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1941.4532326451
Atomization energy at 298.15 K (kcal/mol): -1954.8505497951
Atomization enthalpy at 298.15 K (kcal/mol): -1966.705449823
Atomization free energy at 298.15 K (kcal/mol): -1799.090265815