Molecule SMILES: CN1C2(C)C3CC3C12C
Rotational constants A, B, C (GHz): 1.86157, 1.63141, 1.62499
Dipole moment mu (Debye): 0.6937
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1102.4561
Zero-point vibrational energy (Hartree): 0.192035
Internal energy at 0 K (Hartree): -367.127916
Internal energy at 298.15 K (Hartree): -367.118486
Enthalpy at 298.15 K (Hartree): -367.117542
Free energy at 298.15 K (Hartree): -367.161132
Heat capacity at 298.15 K (cal/mol K): 36.802
Atomization energy at 0 K (kcal/mol): -2049.65147197
Atomization energy at 298.15 K (kcal/mol): -2063.2872425401
Atomization enthalpy at 298.15 K (kcal/mol): -2075.735138573
Atomization free energy at 298.15 K (kcal/mol): -1901.131386832