Molecule SMILES: OC1CCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.62176, 1.84394, 1.44673
Dipole moment mu (Debye): 3.2637
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 973.2953
Zero-point vibrational energy (Hartree): 0.174601
Internal energy at 0 K (Hartree): -403.110614
Internal energy at 298.15 K (Hartree): -403.103588
Enthalpy at 298.15 K (Hartree): -403.102644
Free energy at 298.15 K (Hartree): -403.141731
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1902.4610784031
Atomization energy at 298.15 K (kcal/mol): -1915.8276476121
Atomization enthalpy at 298.15 K (kcal/mol): -1927.089551635
Atomization free energy at 298.15 K (kcal/mol): -1765.738789974