Molecule SMILES: CC12CC3(C)OC3C1N2
Rotational constants A, B, C (GHz): 3.25186, 1.43392, 1.1794
Dipole moment mu (Debye): 2.688
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1113.7655
Zero-point vibrational energy (Hartree): 0.171076
Internal energy at 0 K (Hartree): -403.129867
Internal energy at 298.15 K (Hartree): -403.121625
Enthalpy at 298.15 K (Hartree): -403.120681
Free energy at 298.15 K (Hartree): -403.162025
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1914.5425091801
Atomization energy at 298.15 K (kcal/mol): -1927.1460274451
Atomization enthalpy at 298.15 K (kcal/mol): -1938.407931468
Atomization free energy at 298.15 K (kcal/mol): -1778.4734576201