Molecule SMILES: CC1=CC2N3CC2(C)C13
Rotational constants A, B, C (GHz): 2.90615, 1.50273, 1.34184
Dipole moment mu (Debye): 1.9394
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1076.3241
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -365.946938
Internal energy at 298.15 K (Hartree): -365.938929
Enthalpy at 298.15 K (Hartree): -365.937985
Free energy at 298.15 K (Hartree): -365.978977
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1936.428768082
Atomization energy at 298.15 K (kcal/mol): -1949.179123453
Atomization enthalpy at 298.15 K (kcal/mol): -1960.441027476
Atomization free energy at 298.15 K (kcal/mol): -1800.541066623