Molecule SMILES: CC12CC3(CO3)C1(C)N2
Rotational constants A, B, C (GHz): 2.75516, 1.44062, 1.20593
Dipole moment mu (Debye): 1.6298
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1126.5504
Zero-point vibrational energy (Hartree): 0.169224
Internal energy at 0 K (Hartree): -403.092801
Internal energy at 298.15 K (Hartree): -403.083817
Enthalpy at 298.15 K (Hartree): -403.082873
Free energy at 298.15 K (Hartree): -403.125954
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1891.2832605861
Atomization energy at 298.15 K (kcal/mol): -1903.4211671731
Atomization enthalpy at 298.15 K (kcal/mol): -1914.683071196
Atomization free energy at 298.15 K (kcal/mol): -1755.838580481