Molecule SMILES: CC1C2CC3N2C13C
Rotational constants A, B, C (GHz): 2.75282, 2.57283, 1.72312
Dipole moment mu (Debye): 1.7324
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 847.3648
Zero-point vibrational energy (Hartree): 0.166201
Internal energy at 0 K (Hartree): -327.881289
Internal energy at 298.15 K (Hartree): -327.873874
Enthalpy at 298.15 K (Hartree): -327.87293
Free energy at 298.15 K (Hartree): -327.912404
Heat capacity at 298.15 K (cal/mol K): 29.14
Atomization energy at 0 K (kcal/mol): -1799.081480689
Atomization energy at 298.15 K (kcal/mol): -1811.3153961531
Atomization enthalpy at 298.15 K (kcal/mol): -1821.98493168
Atomization free energy at 298.15 K (kcal/mol): -1671.741079319