Molecule SMILES: c1c(nn[nH]1)OC2CC2
Rotational constants A, B, C (GHz): 5.50657, 0.97812, 0.8823
Dipole moment mu (Debye): 2.8162
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1289.4661
Zero-point vibrational energy (Hartree): 0.12545
Internal energy at 0 K (Hartree): -434.035232
Internal energy at 298.15 K (Hartree): -434.027586
Enthalpy at 298.15 K (Hartree): -434.026641
Free energy at 298.15 K (Hartree): -434.068544
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1558.2924721911
Atomization energy at 298.15 K (kcal/mol): -1567.714519826
Atomization enthalpy at 298.15 K (kcal/mol): -1576.60381232
Atomization free energy at 298.15 K (kcal/mol): -1449.073275723