Molecule SMILES: CCC12C3CN1CC23C
Rotational constants A, B, C (GHz): 2.44514, 1.52856, 1.21776
Dipole moment mu (Debye): 1.6999
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1163.8321
Zero-point vibrational energy (Hartree): 0.194359
Internal energy at 0 K (Hartree): -367.15147
Internal energy at 298.15 K (Hartree): -367.142577
Enthalpy at 298.15 K (Hartree): -367.141633
Free energy at 298.15 K (Hartree): -367.184876
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -2064.4318189561
Atomization energy at 298.15 K (kcal/mol): -2078.4045618591
Atomization enthalpy at 298.15 K (kcal/mol): -2090.852457892
Atomization free energy at 298.15 K (kcal/mol): -1916.030960528