Molecule SMILES: c1cnn(n1)C2COC2
Rotational constants A, B, C (GHz): 5.03069, 1.07694, 1.01908
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1165.6135
Zero-point vibrational energy (Hartree): 0.127225
Internal energy at 0 K (Hartree): -434.041296
Internal energy at 298.15 K (Hartree): -434.034072
Enthalpy at 298.15 K (Hartree): -434.033128
Free energy at 298.15 K (Hartree): -434.074221
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1562.097686767
Atomization energy at 298.15 K (kcal/mol): -1571.7845432
Atomization enthalpy at 298.15 K (kcal/mol): -1580.674463203
Atomization free energy at 298.15 K (kcal/mol): -1452.635644316