Molecule SMILES: OC1C2CC3CCC1N23
Rotational constants A, B, C (GHz): 2.59163, 1.87141, 1.54417
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 953.7096
Zero-point vibrational energy (Hartree): 0.174514
Internal energy at 0 K (Hartree): -403.118355
Internal energy at 298.15 K (Hartree): -403.111184
Enthalpy at 298.15 K (Hartree): -403.110239
Free energy at 298.15 K (Hartree): -403.149709
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1907.3186255721
Atomization energy at 298.15 K (kcal/mol): -1920.594205976
Atomization enthalpy at 298.15 K (kcal/mol): -1931.85548249
Atomization free energy at 298.15 K (kcal/mol): -1770.745056776