Molecule SMILES: CC1C2C3N(C)C2C13C
Rotational constants A, B, C (GHz): 3.04292, 1.41807, 1.16976
Dipole moment mu (Debye): 1.2801
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1165.7858
Zero-point vibrational energy (Hartree): 0.192594
Internal energy at 0 K (Hartree): -367.120418
Internal energy at 298.15 K (Hartree): -367.111344
Enthalpy at 298.15 K (Hartree): -367.110399
Free energy at 298.15 K (Hartree): -367.153535
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -2044.946409488
Atomization energy at 298.15 K (kcal/mol): -2058.805573262
Atomization enthalpy at 298.15 K (kcal/mol): -2071.252841786
Atomization free energy at 298.15 K (kcal/mol): -1896.364200959