Molecule SMILES: Cc1nnn(n1)CCO
Rotational constants A, B, C (GHz): 4.87901, 0.83362, 0.75385
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1498.1378
Zero-point vibrational energy (Hartree): 0.135909
Internal energy at 0 K (Hartree): -451.314982
Internal energy at 298.15 K (Hartree): -451.305679
Enthalpy at 298.15 K (Hartree): -451.304735
Free energy at 298.15 K (Hartree): -451.351145
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1584.891323683
Atomization energy at 298.15 K (kcal/mol): -1594.16151414
Atomization enthalpy at 298.15 K (kcal/mol): -1603.644430148
Atomization free energy at 298.15 K (kcal/mol): -1470.467567569