Molecule SMILES: CCC12CC1N1CC21C
Rotational constants A, B, C (GHz): 2.82582, 1.41837, 1.09771
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1201.8461
Zero-point vibrational energy (Hartree): 0.193387
Internal energy at 0 K (Hartree): -367.135795
Internal energy at 298.15 K (Hartree): -367.126773
Enthalpy at 298.15 K (Hartree): -367.125829
Free energy at 298.15 K (Hartree): -367.169186
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -2054.595615381
Atomization energy at 298.15 K (kcal/mol): -2068.4874096231
Atomization enthalpy at 298.15 K (kcal/mol): -2080.935305656
Atomization free energy at 298.15 K (kcal/mol): -1906.1853443181