Molecule SMILES: CN1C2C3OC3(C)C12C
Rotational constants A, B, C (GHz): 2.16463, 1.66647, 1.51194
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1047.277
Zero-point vibrational energy (Hartree): 0.168547
Internal energy at 0 K (Hartree): -403.079647
Internal energy at 298.15 K (Hartree): -403.070583
Enthalpy at 298.15 K (Hartree): -403.069639
Free energy at 298.15 K (Hartree): -403.112653
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1883.0290072
Atomization energy at 298.15 K (kcal/mol): -1895.116713067
Atomization enthalpy at 298.15 K (kcal/mol): -1906.37861709
Atomization free energy at 298.15 K (kcal/mol): -1747.492083272