Molecule SMILES: c1c(n2c(n1)CC2)O
Rotational constants A, B, C (GHz): 3.98475, 2.18258, 1.43935
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 816.2041
Zero-point vibrational energy (Hartree): 0.109233
Internal energy at 0 K (Hartree): -378.714755
Internal energy at 298.15 K (Hartree): -378.708059
Enthalpy at 298.15 K (Hartree): -378.707115
Free energy at 298.15 K (Hartree): -378.745943
Heat capacity at 298.15 K (cal/mol K): 24.672
Atomization energy at 0 K (kcal/mol): -1409.9851126041
Atomization energy at 298.15 K (kcal/mol): -1418.226188301
Atomization enthalpy at 298.15 K (kcal/mol): -1425.930743803
Atomization free energy at 298.15 K (kcal/mol): -1315.55379323