Molecule SMILES: c1cn2c(n1)COCC2
Rotational constants A, B, C (GHz): 3.61023, 1.59207, 1.14828
Dipole moment mu (Debye): 3.5987
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1025.378
Zero-point vibrational energy (Hartree): 0.14039
Internal energy at 0 K (Hartree): -418.047105
Internal energy at 298.15 K (Hartree): -418.040276
Enthalpy at 298.15 K (Hartree): -418.039332
Free energy at 298.15 K (Hartree): -418.078428
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1714.347057892
Atomization energy at 298.15 K (kcal/mol): -1725.170960633
Atomization enthalpy at 298.15 K (kcal/mol): -1734.653876641
Atomization free energy at 298.15 K (kcal/mol): -1597.502372056