Molecule SMILES: CC12NC1CC21CCC1
Rotational constants A, B, C (GHz): 2.64931, 1.51708, 1.29029
Dipole moment mu (Debye): 1.6633
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1110.2446
Zero-point vibrational energy (Hartree): 0.194846
Internal energy at 0 K (Hartree): -367.163469
Internal energy at 298.15 K (Hartree): -367.154971
Enthalpy at 298.15 K (Hartree): -367.154027
Free energy at 298.15 K (Hartree): -367.196176
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -2071.961299447
Atomization energy at 298.15 K (kcal/mol): -2086.181908405
Atomization enthalpy at 298.15 K (kcal/mol): -2098.629804438
Atomization free energy at 298.15 K (kcal/mol): -1923.121812228