Molecule SMILES: CC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 3.04649, 2.15569, 1.60946
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 862.8301
Zero-point vibrational energy (Hartree): 0.154818
Internal energy at 0 K (Hartree): -343.906911
Internal energy at 298.15 K (Hartree): -343.899616
Enthalpy at 298.15 K (Hartree): -343.898672
Free energy at 298.15 K (Hartree): -343.938073
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1666.555344943
Atomization energy at 298.15 K (kcal/mol): -1677.975381234
Atomization enthalpy at 298.15 K (kcal/mol): -1688.051920756
Atomization free energy at 298.15 K (kcal/mol): -1545.621810463