Molecule SMILES: CC1N2CC11OC(=O)C21
Rotational constants A, B, C (GHz): 3.43066, 1.38743, 1.25701
Dipole moment mu (Debye): 3.5875
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1027.5242
Zero-point vibrational energy (Hartree): 0.123148
Internal energy at 0 K (Hartree): -437.742091
Internal energy at 298.15 K (Hartree): -437.734666
Enthalpy at 298.15 K (Hartree): -437.733722
Free energy at 298.15 K (Hartree): -437.773824
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1535.2189662611
Atomization energy at 298.15 K (kcal/mol): -1544.780320894
Atomization enthalpy at 298.15 K (kcal/mol): -1553.670240897
Atomization free energy at 298.15 K (kcal/mol): -1425.369123248