Molecule SMILES: c1cn[nH]c1C2COC2
Rotational constants A, B, C (GHz): 4.44955, 1.1275, 1.03311
Dipole moment mu (Debye): 2.7622
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1163.2616
Zero-point vibrational energy (Hartree): 0.139304
Internal energy at 0 K (Hartree): -418.001837
Internal energy at 298.15 K (Hartree): -417.994472
Enthalpy at 298.15 K (Hartree): -417.993528
Free energy at 298.15 K (Hartree): -418.034429
Heat capacity at 298.15 K (cal/mol K): 27.518
Atomization energy at 0 K (kcal/mol): -1685.9409804801
Atomization energy at 298.15 K (kcal/mol): -1696.4285383971
Atomization enthalpy at 298.15 K (kcal/mol): -1705.911454405
Atomization free energy at 298.15 K (kcal/mol): -1569.892603565