Molecule SMILES: CC1C2N3C(C)C2(C)C13
Rotational constants A, B, C (GHz): 2.84907, 1.41961, 1.12885
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1199.4618
Zero-point vibrational energy (Hartree): 0.193038
Internal energy at 0 K (Hartree): -367.131541
Internal energy at 298.15 K (Hartree): -367.122565
Enthalpy at 298.15 K (Hartree): -367.121621
Free energy at 298.15 K (Hartree): -367.16448
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2051.926192095
Atomization energy at 298.15 K (kcal/mol): -2065.8468517511
Atomization enthalpy at 298.15 K (kcal/mol): -2078.294747784
Atomization free energy at 298.15 K (kcal/mol): -1903.232286964