Molecule SMILES: CC12CC3(CCO3)C1N2
Rotational constants A, B, C (GHz): 4.10381, 1.16234, 1.08108
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1198.9769
Zero-point vibrational energy (Hartree): 0.171081
Internal energy at 0 K (Hartree): -403.096533
Internal energy at 298.15 K (Hartree): -403.088181
Enthalpy at 298.15 K (Hartree): -403.087236
Free energy at 298.15 K (Hartree): -403.129665
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1893.6251241741
Atomization energy at 298.15 K (kcal/mol): -1906.1596164491
Atomization enthalpy at 298.15 K (kcal/mol): -1917.420892963
Atomization free energy at 298.15 K (kcal/mol): -1758.1672663801