Molecule SMILES: c1cnc([nH]1)OC2CC2
Rotational constants A, B, C (GHz): 5.45532, 0.98013, 0.88162
Dipole moment mu (Debye): 2.2113
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1312.5502
Zero-point vibrational energy (Hartree): 0.137385
Internal energy at 0 K (Hartree): -418.022162
Internal energy at 298.15 K (Hartree): -418.014277
Enthalpy at 298.15 K (Hartree): -418.013332
Free energy at 298.15 K (Hartree): -418.055567
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1698.695100905
Atomization energy at 298.15 K (kcal/mol): -1708.856354142
Atomization enthalpy at 298.15 K (kcal/mol): -1718.338642641
Atomization free energy at 298.15 K (kcal/mol): -1583.156888807