Molecule SMILES: CCC12CC3N(C1)C23C
Rotational constants A, B, C (GHz): 2.78233, 1.36181, 1.21103
Dipole moment mu (Debye): 1.9223
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1176.3188
Zero-point vibrational energy (Hartree): 0.194168
Internal energy at 0 K (Hartree): -367.162388
Internal energy at 298.15 K (Hartree): -367.153492
Enthalpy at 298.15 K (Hartree): -367.152548
Free energy at 298.15 K (Hartree): -367.195737
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -2071.2829622181
Atomization energy at 298.15 K (kcal/mol): -2085.2538225941
Atomization enthalpy at 298.15 K (kcal/mol): -2097.701718627
Atomization free energy at 298.15 K (kcal/mol): -1922.8463357771