Molecule SMILES: CC1C2CC1(C)C1CN21
Rotational constants A, B, C (GHz): 2.45081, 1.7286, 1.42795
Dipole moment mu (Debye): 1.6353
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1052.0857
Zero-point vibrational energy (Hartree): 0.195632
Internal energy at 0 K (Hartree): -367.161093
Internal energy at 298.15 K (Hartree): -367.153019
Enthalpy at 298.15 K (Hartree): -367.152075
Free energy at 298.15 K (Hartree): -367.192913
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -2070.4703380631
Atomization energy at 298.15 K (kcal/mol): -2084.9570108371
Atomization enthalpy at 298.15 K (kcal/mol): -2097.40490687
Atomization free energy at 298.15 K (kcal/mol): -1921.074250361