Molecule SMILES: CC12CCC3(CO3)C1N2
Rotational constants A, B, C (GHz): 3.34249, 1.28314, 1.16455
Dipole moment mu (Debye): 2.6451
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1143.3592
Zero-point vibrational energy (Hartree): 0.17183
Internal energy at 0 K (Hartree): -403.123339
Internal energy at 298.15 K (Hartree): -403.115256
Enthalpy at 298.15 K (Hartree): -403.114312
Free energy at 298.15 K (Hartree): -403.155622
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1910.4461304281
Atomization energy at 298.15 K (kcal/mol): -1923.1494226241
Atomization enthalpy at 298.15 K (kcal/mol): -1934.411326647
Atomization free energy at 298.15 K (kcal/mol): -1774.4555174931