Molecule SMILES: CC1C2C(N2C)C11CO1
Rotational constants A, B, C (GHz): 2.60174, 1.4112, 1.105
Dipole moment mu (Debye): 1.5716
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1183.5577
Zero-point vibrational energy (Hartree): 0.169279
Internal energy at 0 K (Hartree): -403.073925
Internal energy at 298.15 K (Hartree): -403.065191
Enthalpy at 298.15 K (Hartree): -403.064246
Free energy at 298.15 K (Hartree): -403.106903
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1879.438400702
Atomization energy at 298.15 K (kcal/mol): -1891.7331845391
Atomization enthalpy at 298.15 K (kcal/mol): -1902.994461053
Atomization free energy at 298.15 K (kcal/mol): -1743.883906522