Molecule SMILES: CC1C2C1C1(C)C(C)N21
Rotational constants A, B, C (GHz): 2.48398, 1.44363, 1.11876
Dipole moment mu (Debye): 1.5944
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1219.5282
Zero-point vibrational energy (Hartree): 0.192822
Internal energy at 0 K (Hartree): -367.127829
Internal energy at 298.15 K (Hartree): -367.118503
Enthalpy at 298.15 K (Hartree): -367.117559
Free energy at 298.15 K (Hartree): -367.161187
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -2049.5968786871
Atomization energy at 298.15 K (kcal/mol): -2063.2979101931
Atomization enthalpy at 298.15 K (kcal/mol): -2075.745806226
Atomization free energy at 298.15 K (kcal/mol): -1901.1658998271