Molecule SMILES: CC1CC2(O)C3NC3C12
Rotational constants A, B, C (GHz): 2.42811, 1.77859, 1.31448
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1040.6348
Zero-point vibrational energy (Hartree): 0.17079
Internal energy at 0 K (Hartree): -403.075862
Internal energy at 298.15 K (Hartree): -403.067641
Enthalpy at 298.15 K (Hartree): -403.066697
Free energy at 298.15 K (Hartree): -403.107946
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1880.653885635
Atomization energy at 298.15 K (kcal/mol): -1893.270581589
Atomization enthalpy at 298.15 K (kcal/mol): -1904.532485612
Atomization free energy at 298.15 K (kcal/mol): -1744.5383984091