Molecule SMILES: CC1OCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.62526, 1.80472, 1.40673
Dipole moment mu (Debye): 3.1971
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 994.7518
Zero-point vibrational energy (Hartree): 0.173271
Internal energy at 0 K (Hartree): -403.09952
Internal energy at 298.15 K (Hartree): -403.091904
Enthalpy at 298.15 K (Hartree): -403.09096
Free energy at 298.15 K (Hartree): -403.131859
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1895.4994935571
Atomization energy at 298.15 K (kcal/mol): -1908.495832456
Atomization enthalpy at 298.15 K (kcal/mol): -1919.757736479
Atomization free energy at 298.15 K (kcal/mol): -1759.5440211261