Molecule SMILES: C1N2CCOC3CC12C3
Rotational constants A, B, C (GHz): 2.45175, 2.14999, 1.46966
Dipole moment mu (Debye): 1.9576
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 951.5518
Zero-point vibrational energy (Hartree): 0.173406
Internal energy at 0 K (Hartree): -403.08119
Internal energy at 298.15 K (Hartree): -403.074144
Enthalpy at 298.15 K (Hartree): -403.0732
Free energy at 298.15 K (Hartree): -403.112096
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1883.997253587
Atomization energy at 298.15 K (kcal/mol): -1897.351272616
Atomization enthalpy at 298.15 K (kcal/mol): -1908.613176639
Atomization free energy at 298.15 K (kcal/mol): -1747.142560759