Molecule SMILES: CC12CC3(CO3)CC1N2
Rotational constants A, B, C (GHz): 3.51129, 1.29688, 1.17434
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1129.9075
Zero-point vibrational energy (Hartree): 0.171712
Internal energy at 0 K (Hartree): -403.12603
Internal energy at 298.15 K (Hartree): -403.117978
Enthalpy at 298.15 K (Hartree): -403.117034
Free energy at 298.15 K (Hartree): -403.158226
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1912.1347571471
Atomization energy at 298.15 K (kcal/mol): -1924.8575021221
Atomization enthalpy at 298.15 K (kcal/mol): -1936.119406145
Atomization free energy at 298.15 K (kcal/mol): -1776.0895509291