Molecule SMILES: CC12CC1N1CC21CO
Rotational constants A, B, C (GHz): 2.84153, 1.48936, 1.14909
Dipole moment mu (Debye): 2.6055
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1119.2714
Zero-point vibrational energy (Hartree): 0.170631
Internal energy at 0 K (Hartree): -403.060279
Internal energy at 298.15 K (Hartree): -403.051808
Enthalpy at 298.15 K (Hartree): -403.050864
Free energy at 298.15 K (Hartree): -403.092935
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1870.875412888
Atomization energy at 298.15 K (kcal/mol): -1883.3352315921
Atomization enthalpy at 298.15 K (kcal/mol): -1894.597135615
Atomization free energy at 298.15 K (kcal/mol): -1735.11886081