Molecule SMILES: CC1C2C3CN2C13
Rotational constants A, B, C (GHz): 7.16856, 2.31425, 2.23905
Dipole moment mu (Debye): 1.7171
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 657.4435
Zero-point vibrational energy (Hartree): 0.137874
Internal energy at 0 K (Hartree): -288.540318
Internal energy at 298.15 K (Hartree): -288.534565
Enthalpy at 298.15 K (Hartree): -288.533621
Free energy at 298.15 K (Hartree): -288.569461
Heat capacity at 298.15 K (cal/mol K): 22.896
Atomization energy at 0 K (kcal/mol): -1489.309780312
Atomization energy at 298.15 K (kcal/mol): -1499.920329993
Atomization enthalpy at 298.15 K (kcal/mol): -1508.811505014
Atomization free energy at 298.15 K (kcal/mol): -1383.230011371