Molecule SMILES: C1OC1C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.68311, 1.31872, 1.16238
Dipole moment mu (Debye): 2.859
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1086.4808
Zero-point vibrational energy (Hartree): 0.147964
Internal energy at 0 K (Hartree): -401.815561
Internal energy at 298.15 K (Hartree): -401.808155
Enthalpy at 298.15 K (Hartree): -401.807211
Free energy at 298.15 K (Hartree): -401.847912
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1717.6552853401
Atomization energy at 298.15 K (kcal/mol): -1729.006295641
Atomization enthalpy at 298.15 K (kcal/mol): -1739.082207654
Atomization free energy at 298.15 K (kcal/mol): -1595.078304789