Molecule SMILES: CC1(C)C2C3N2CC13C
Rotational constants A, B, C (GHz): 2.20915, 1.82652, 1.55402
Dipole moment mu (Debye): 1.9341
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1031.3014
Zero-point vibrational energy (Hartree): 0.193445
Internal energy at 0 K (Hartree): -367.156688
Internal energy at 298.15 K (Hartree): -367.147933
Enthalpy at 298.15 K (Hartree): -367.146988
Free energy at 298.15 K (Hartree): -367.189081
Heat capacity at 298.15 K (cal/mol K): 35.254
Atomization energy at 0 K (kcal/mol): -2067.706160918
Atomization energy at 298.15 K (kcal/mol): -2081.7655000631
Atomization enthalpy at 298.15 K (kcal/mol): -2094.212768587
Atomization free energy at 298.15 K (kcal/mol): -1918.6696358731