Molecule SMILES: OC1C2CCC11CCN21
Rotational constants A, B, C (GHz): 2.69747, 1.7265, 1.55535
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 970.5841
Zero-point vibrational energy (Hartree): 0.173073
Internal energy at 0 K (Hartree): -403.08054
Internal energy at 298.15 K (Hartree): -403.073152
Enthalpy at 298.15 K (Hartree): -403.072208
Free energy at 298.15 K (Hartree): -403.111733
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1883.5893727371
Atomization energy at 298.15 K (kcal/mol): -1896.7287836881
Atomization enthalpy at 298.15 K (kcal/mol): -1907.990687711
Atomization free energy at 298.15 K (kcal/mol): -1746.914774992