Molecule SMILES: CC1CC11C2C3CN2C13
Rotational constants A, B, C (GHz): 4.20988, 1.23161, 1.12253
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1161.5704
Zero-point vibrational energy (Hartree): 0.171119
Internal energy at 0 K (Hartree): -365.891818
Internal energy at 298.15 K (Hartree): -365.884143
Enthalpy at 298.15 K (Hartree): -365.883199
Free energy at 298.15 K (Hartree): -365.92377
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1901.8404720021
Atomization energy at 298.15 K (kcal/mol): -1914.8004153791
Atomization enthalpy at 298.15 K (kcal/mol): -1926.062319402
Atomization free energy at 298.15 K (kcal/mol): -1765.8981772601