Molecule SMILES: CCc1c(occ1N)C
Rotational constants A, B, C (GHz): 1.9201, 1.68367, 0.96668
Dipole moment mu (Debye): 1.4569
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1263.6549
Zero-point vibrational energy (Hartree): 0.170387
Internal energy at 0 K (Hartree): -403.186787
Internal energy at 298.15 K (Hartree): -403.176898
Enthalpy at 298.15 K (Hartree): -403.175954
Free energy at 298.15 K (Hartree): -403.221676
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -1950.26032146
Atomization energy at 298.15 K (kcal/mol): -1961.8303324021
Atomization enthalpy at 298.15 K (kcal/mol): -1973.092236425
Atomization free energy at 298.15 K (kcal/mol): -1815.9049969791