Molecule SMILES: CCC12CC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.52243, 1.61005, 1.28441
Dipole moment mu (Debye): 1.6542
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1073.029
Zero-point vibrational energy (Hartree): 0.171249
Internal energy at 0 K (Hartree): -403.097699
Internal energy at 298.15 K (Hartree): -403.089273
Enthalpy at 298.15 K (Hartree): -403.088329
Free energy at 298.15 K (Hartree): -403.130535
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1894.3567996681
Atomization energy at 298.15 K (kcal/mol): -1906.8448562771
Atomization enthalpy at 298.15 K (kcal/mol): -1918.1067603
Atomization free energy at 298.15 K (kcal/mol): -1758.7131992101