Molecule SMILES: CCC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 4.33212, 1.00099, 0.94439
Dipole moment mu (Debye): 2.2557
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1324.4023
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -403.090053
Internal energy at 298.15 K (Hartree): -403.081402
Enthalpy at 298.15 K (Hartree): -403.080457
Free energy at 298.15 K (Hartree): -403.123572
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1889.5588658541
Atomization energy at 298.15 K (kcal/mol): -1901.9057329381
Atomization enthalpy at 298.15 K (kcal/mol): -1913.167009452
Atomization free energy at 298.15 K (kcal/mol): -1754.3438540431