Molecule SMILES: COC1=NC2(CC2)CN1
Rotational constants A, B, C (GHz): 3.47129, 1.17198, 0.95754
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1266.1734
Zero-point vibrational energy (Hartree): 0.160412
Internal energy at 0 K (Hartree): -419.209031
Internal energy at 298.15 K (Hartree): -419.200461
Enthalpy at 298.15 K (Hartree): -419.199517
Free energy at 298.15 K (Hartree): -419.242377
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1815.614460312
Atomization energy at 298.15 K (kcal/mol): -1827.1229753721
Atomization enthalpy at 298.15 K (kcal/mol): -1837.79188339
Atomization free energy at 298.15 K (kcal/mol): -1686.668263411