Molecule SMILES: CC12CC3CN1C2CO3
Rotational constants A, B, C (GHz): 2.89511, 1.70018, 1.57622
Dipole moment mu (Debye): 0.9127
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 965.253
Zero-point vibrational energy (Hartree): 0.173773
Internal energy at 0 K (Hartree): -403.1464
Internal energy at 298.15 K (Hartree): -403.139097
Enthalpy at 298.15 K (Hartree): -403.138153
Free energy at 298.15 K (Hartree): -403.177682
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1924.9171154771
Atomization energy at 298.15 K (kcal/mol): -1938.1098646931
Atomization enthalpy at 298.15 K (kcal/mol): -1949.371768716
Atomization free energy at 298.15 K (kcal/mol): -1788.2983660331